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PubMed code 32786235

Compile data set for download or QSAR
Found 87 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543142
PNG
(CHEMBL4641633)
Show SMILES F[C@H]1CNCC[C@@H]1n1cc2cc(cc(c2n1)C(F)(F)F)-c1ccc(=O)n2CCCc12
Show InChI InChI=1S/C21H20F4N4O/c22-16-10-26-6-5-18(16)29-11-13-8-12(9-15(20(13)27-29)21(23,24)25)14-3-4-19(30)28-7-1-2-17(14)28/h3-4,8-9,11,16,18,26H,1-2,5-7,10H2/t16-,18-/m0/s1
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n/an/a 0.430n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR8 in human whole blood assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followe...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50543142
PNG
(CHEMBL4641633)
Show SMILES F[C@H]1CNCC[C@@H]1n1cc2cc(cc(c2n1)C(F)(F)F)-c1ccc(=O)n2CCCc12
Show InChI InChI=1S/C21H20F4N4O/c22-16-10-26-6-5-18(16)29-11-13-8-12(9-15(20(13)27-29)21(23,24)25)14-3-4-19(30)28-7-1-2-17(14)28/h3-4,8-9,11,16,18,26H,1-2,5-7,10H2/t16-,18-/m0/s1
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n/an/a 0.620n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR7 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced IFNalpha production preincubated for 30 mins followed by ss...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543163
PNG
(CHEMBL4642652)
Show SMILES F[C@@H]1CNCC[C@H]1n1cc2cc(cc(c2n1)C(F)(F)F)-c1ccc(=O)n2CCCc12
Show InChI InChI=1S/C21H20F4N4O/c22-16-10-26-6-5-18(16)29-11-13-8-12(9-15(20(13)27-29)21(23,24)25)14-3-4-19(30)28-7-1-2-17(14)28/h3-4,8-9,11,16,18,26H,1-2,5-7,10H2/t16-,18-/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ss...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543142
PNG
(CHEMBL4641633)
Show SMILES F[C@H]1CNCC[C@@H]1n1cc2cc(cc(c2n1)C(F)(F)F)-c1ccc(=O)n2CCCc12
Show InChI InChI=1S/C21H20F4N4O/c22-16-10-26-6-5-18(16)29-11-13-8-12(9-15(20(13)27-29)21(23,24)25)14-3-4-19(30)28-7-1-2-17(14)28/h3-4,8-9,11,16,18,26H,1-2,5-7,10H2/t16-,18-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ss...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543142
PNG
(CHEMBL4641633)
Show SMILES F[C@H]1CNCC[C@@H]1n1cc2cc(cc(c2n1)C(F)(F)F)-c1ccc(=O)n2CCCc12
Show InChI InChI=1S/C21H20F4N4O/c22-16-10-26-6-5-18(16)29-11-13-8-12(9-15(20(13)27-29)21(23,24)25)14-3-4-19(30)28-7-1-2-17(14)28/h3-4,8-9,11,16,18,26H,1-2,5-7,10H2/t16-,18-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR8 in human whole blood assessed as inhibition of R848-induced TNFalpha production preincubated for 30 mins followed by R848...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50543142
PNG
(CHEMBL4641633)
Show SMILES F[C@H]1CNCC[C@@H]1n1cc2cc(cc(c2n1)C(F)(F)F)-c1ccc(=O)n2CCCc12
Show InChI InChI=1S/C21H20F4N4O/c22-16-10-26-6-5-18(16)29-11-13-8-12(9-15(20(13)27-29)21(23,24)25)14-3-4-19(30)28-7-1-2-17(14)28/h3-4,8-9,11,16,18,26H,1-2,5-7,10H2/t16-,18-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR7 in human whole blood assessed as inhibition of DOTAP-ssRNA40 induced IFNalpha production preincubated for 30 mins followe...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543162
PNG
(CHEMBL4644098)
Show SMILES FC(F)(F)c1cc(cc2cn(nc12)C1CCNCC1)-c1ccc(=O)n2CCCc12
Show InChI InChI=1S/C21H21F3N4O/c22-21(23,24)17-11-13(16-3-4-19(29)27-9-1-2-18(16)27)10-14-12-28(26-20(14)17)15-5-7-25-8-6-15/h3-4,10-12,15,25H,1-2,5-9H2
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n/an/a 2.70n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ss...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543149
PNG
(CHEMBL4649727)
Show SMILES Cc1cc(cc2cn(nc12)C1CCNCC1)-c1ccc(=O)n2CCCc12
Show InChI InChI=1S/C21H24N4O/c1-14-11-15(18-4-5-20(26)24-10-2-3-19(18)24)12-16-13-25(23-21(14)16)17-6-8-22-9-7-17/h4-5,11-13,17,22H,2-3,6-10H2,1H3
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n/an/a 4.5n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ss...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543148
PNG
(CHEMBL4634366)
Show SMILES Cc1cc(cc2cn(nc12)C1CCNCC1)-c1cn(C)c(=O)c2ccoc12
Show InChI InChI=1S/C21H22N4O2/c1-13-9-14(18-12-24(2)21(26)17-5-8-27-20(17)18)10-15-11-25(23-19(13)15)16-3-6-22-7-4-16/h5,8-12,16,22H,3-4,6-7H2,1-2H3
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n/an/a 8.90n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ss...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543153
PNG
(CHEMBL4647201)
Show SMILES Cc1c(ccc(=O)n1C)-c1cc(C2CC2)c2nn(cc2c1)C1CCNCC1
Show InChI InChI=1S/C22H26N4O/c1-14-19(5-6-21(27)25(14)2)16-11-17-13-26(18-7-9-23-10-8-18)24-22(17)20(12-16)15-3-4-15/h5-6,11-13,15,18,23H,3-4,7-10H2,1-2H3
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n/an/a 11n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ss...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543146
PNG
(CHEMBL4633872)
Show SMILES Cc1cc(cc2cn(nc12)C1CCNCC1)-c1ccc(=O)n(C)c1F
Show InChI InChI=1S/C19H21FN4O/c1-12-9-13(16-3-4-17(25)23(2)19(16)20)10-14-11-24(22-18(12)14)15-5-7-21-8-6-15/h3-4,9-11,15,21H,5-8H2,1-2H3
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n/an/a 13n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ss...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50543144
PNG
(CHEMBL4642538)
Show SMILES Cc1cc(=O)n(C)cc1-c1cc(C)c2nn(cc2c1)C1CCNCC1
Show InChI InChI=1S/C20H24N4O/c1-13-9-19(25)23(3)12-18(13)15-8-14(2)20-16(10-15)11-24(22-20)17-4-6-21-7-5-17/h8-12,17,21H,4-7H2,1-3H3
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n/an/a 14n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR7 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced IFNalpha production preincubated for 30 mins followed by ss...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543161
PNG
(CHEMBL4647559)
Show SMILES Cn1c(F)c(ccc1=O)-c1cc(c2nn(cc2c1)C1CCNCC1)C(F)(F)F
Show InChI InChI=1S/C19H18F4N4O/c1-26-16(28)3-2-14(18(26)20)11-8-12-10-27(13-4-6-24-7-5-13)25-17(12)15(9-11)19(21,22)23/h2-3,8-10,13,24H,4-7H2,1H3
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n/an/a 15n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ss...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543152
PNG
(CHEMBL4632520)
Show SMILES Cc1c(ccc(=O)n1C)-c1cc(c2nn(cc2c1)C1CCNCC1)C(F)(F)F
Show InChI InChI=1S/C20H21F3N4O/c1-12-16(3-4-18(28)26(12)2)13-9-14-11-27(15-5-7-24-8-6-15)25-19(14)17(10-13)20(21,22)23/h3-4,9-11,15,24H,5-8H2,1-2H3
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n/an/a 18n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ss...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543142
PNG
(CHEMBL4641633)
Show SMILES F[C@H]1CNCC[C@@H]1n1cc2cc(cc(c2n1)C(F)(F)F)-c1ccc(=O)n2CCCc12
Show InChI InChI=1S/C21H20F4N4O/c22-16-10-26-6-5-18(16)29-11-13-8-12(9-15(20(13)27-29)21(23,24)25)14-3-4-19(30)28-7-1-2-17(14)28/h3-4,8-9,11,16,18,26H,1-2,5-7,10H2/t16-,18-/m0/s1
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n/an/a<20n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50543145
PNG
(CHEMBL4641604)
Show SMILES Cc1cc(cc2cn(nc12)C1CCNCC1)-c1ccc(=O)n(C)c1C
Show InChI InChI=1S/C20H24N4O/c1-13-10-15(18-4-5-19(25)23(3)14(18)2)11-16-12-24(22-20(13)16)17-6-8-21-9-7-17/h4-5,10-12,17,21H,6-9H2,1-3H3
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n/an/a 28n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR7 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced IFNalpha production preincubated for 30 mins followed by ss...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543147
PNG
(CHEMBL4635717)
Show SMILES Cc1cc(cc2cn(nc12)C1CCNCC1)-c1ccc(=O)n(C)c1Cl
Show InChI InChI=1S/C19H21ClN4O/c1-12-9-13(16-3-4-17(25)23(2)19(16)20)10-14-11-24(22-18(12)14)15-5-7-21-8-6-15/h3-4,9-11,15,21H,5-8H2,1-2H3
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n/an/a 30n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ss...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543151
PNG
(CHEMBL4635547)
Show SMILES Cc1c(ccc(=O)n1C)-c1cc(Cl)c2nn(cc2c1)C1CCNCC1
Show InChI InChI=1S/C19H21ClN4O/c1-12-16(3-4-18(25)23(12)2)13-9-14-11-24(15-5-7-21-8-6-15)22-19(14)17(20)10-13/h3-4,9-11,15,21H,5-8H2,1-2H3
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n/an/a 30n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ss...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543143
PNG
(CHEMBL4643502)
Show SMILES Cc1cc(cc2cn(nc12)C1CCNCC1)-c1cc(C)c(=O)n(C)c1
Show InChI InChI=1S/C20H24N4O/c1-13-8-15(16-9-14(2)20(25)23(3)11-16)10-17-12-24(22-19(13)17)18-4-6-21-7-5-18/h8-12,18,21H,4-7H2,1-3H3
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n/an/a 33n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ss...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543164
PNG
(CHEMBL4632846)
Show SMILES F[C@H]1CNCC[C@H]1n1cc2cc(cc(c2n1)C(F)(F)F)-c1ccc(=O)n2CCCc12
Show InChI InChI=1S/C21H20F4N4O/c22-16-10-26-6-5-18(16)29-11-13-8-12(9-15(20(13)27-29)21(23,24)25)14-3-4-19(30)28-7-1-2-17(14)28/h3-4,8-9,11,16,18,26H,1-2,5-7,10H2/t16-,18+/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ss...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50543143
PNG
(CHEMBL4643502)
Show SMILES Cc1cc(cc2cn(nc12)C1CCNCC1)-c1cc(C)c(=O)n(C)c1
Show InChI InChI=1S/C20H24N4O/c1-13-8-15(16-9-14(2)20(25)23(3)11-16)10-17-12-24(22-19(13)17)18-4-6-21-7-5-18/h8-12,18,21H,4-7H2,1-3H3
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n/an/a 34n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR7 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced IFNalpha production preincubated for 30 mins followed by ss...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543155
PNG
(CHEMBL4640935)
Show SMILES CN(C)CC(=O)N1CCC(CC1)n1cc2cc(cc(C)c2n1)-c1ccc(=O)n(C)c1C
Show InChI InChI=1S/C24H31N5O2/c1-16-12-18(21-6-7-22(30)27(5)17(21)2)13-19-14-29(25-24(16)19)20-8-10-28(11-9-20)23(31)15-26(3)4/h6-7,12-14,20H,8-11,15H2,1-5H3
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n/an/a 35n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ss...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543145
PNG
(CHEMBL4641604)
Show SMILES Cc1cc(cc2cn(nc12)C1CCNCC1)-c1ccc(=O)n(C)c1C
Show InChI InChI=1S/C20H24N4O/c1-13-10-15(18-4-5-19(25)23(3)14(18)2)11-16-12-24(22-20(13)16)17-6-8-21-9-7-17/h4-5,10-12,17,21H,6-9H2,1-3H3
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n/an/a 39n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ss...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543140
PNG
(CHEMBL4637821)
Show SMILES CC(C)N1CCN(CC1)c1ncc2cc(cc(C)c2n1)-c1ccc(=O)n(C)c1
Show InChI InChI=1S/C22H27N5O/c1-15(2)26-7-9-27(10-8-26)22-23-13-19-12-18(11-16(3)21(19)24-22)17-5-6-20(28)25(4)14-17/h5-6,11-15H,7-10H2,1-4H3
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n/an/a 45n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ss...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543154
PNG
(CHEMBL4633423)
Show SMILES CN1CCC(CC1)n1cc2cc(cc(C)c2n1)-c1ccc(=O)n(C)c1C
Show InChI InChI=1S/C21H26N4O/c1-14-11-16(19-5-6-20(26)24(4)15(19)2)12-17-13-25(22-21(14)17)18-7-9-23(3)10-8-18/h5-6,11-13,18H,7-10H2,1-4H3
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n/an/a 47n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ss...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543137
PNG
(CHEMBL4634860)
Show SMILES Cc1cc(cnc1OCC12CCC(N)(CC1)CC2)-c1ccnc2[nH]ncc12
Show InChI InChI=1S/C21H25N5O/c1-14-10-15(16-2-9-23-18-17(16)12-25-26-18)11-24-19(14)27-13-20-3-6-21(22,7-4-20)8-5-20/h2,9-12H,3-8,13,22H2,1H3,(H,23,25,26)
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n/an/a 68n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543163
PNG
(CHEMBL4642652)
Show SMILES F[C@@H]1CNCC[C@H]1n1cc2cc(cc(c2n1)C(F)(F)F)-c1ccc(=O)n2CCCc12
Show InChI InChI=1S/C21H20F4N4O/c22-16-10-26-6-5-18(16)29-11-13-8-12(9-15(20(13)27-29)21(23,24)25)14-3-4-19(30)28-7-1-2-17(14)28/h3-4,8-9,11,16,18,26H,1-2,5-7,10H2/t16-,18-/m1/s1
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n/an/a 69n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543144
PNG
(CHEMBL4642538)
Show SMILES Cc1cc(=O)n(C)cc1-c1cc(C)c2nn(cc2c1)C1CCNCC1
Show InChI InChI=1S/C20H24N4O/c1-13-9-19(25)23(3)12-18(13)15-8-14(2)20-16(10-15)11-24(22-20)17-4-6-21-7-5-17/h8-12,17,21H,4-7H2,1-3H3
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n/an/a 76n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ss...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543139
PNG
(CHEMBL4646719)
Show SMILES Cn1cc(ccc1=O)-c1ccc2nc(ncc2c1)N1CCN(CC1)C1CCC1
Show InChI InChI=1S/C22H25N5O/c1-25-15-17(6-8-21(25)28)16-5-7-20-18(13-16)14-23-22(24-20)27-11-9-26(10-12-27)19-3-2-4-19/h5-8,13-15,19H,2-4,9-12H2,1H3
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n/an/a 91n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ss...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543156
PNG
(CHEMBL4648996)
Show SMILES Cc1cc(cc2cn(nc12)C1CCCNC1)-c1ccc(=O)n(C)c1C
Show InChI InChI=1S/C20H24N4O/c1-13-9-15(18-6-7-19(25)23(3)14(18)2)10-16-12-24(22-20(13)16)17-5-4-8-21-11-17/h6-7,9-10,12,17,21H,4-5,8,11H2,1-3H3
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n/an/a 93n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ss...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543159
PNG
(CHEMBL4647012)
Show SMILES Cc1cc(cc2cn(nc12)-c1cccnc1)-c1ccc(=O)n(C)c1C
Show InChI InChI=1S/C20H18N4O/c1-13-9-15(18-6-7-19(25)23(3)14(18)2)10-16-12-24(22-20(13)16)17-5-4-8-21-11-17/h4-12H,1-3H3
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n/an/a 140n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50543141
PNG
(CHEMBL4639145)
Show SMILES Cc1cc(cc2cn(nc12)C1CCNCC1)-c1ccc(=O)n(C)c1
Show InChI InChI=1S/C19H22N4O/c1-13-9-15(14-3-4-18(24)22(2)11-14)10-16-12-23(21-19(13)16)17-5-7-20-8-6-17/h3-4,9-12,17,20H,5-8H2,1-2H3
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n/an/a 140n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR7 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced IFNalpha production preincubated for 30 mins followed by ss...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543159
PNG
(CHEMBL4647012)
Show SMILES Cc1cc(cc2cn(nc12)-c1cccnc1)-c1ccc(=O)n(C)c1C
Show InChI InChI=1S/C20H18N4O/c1-13-9-15(18-6-7-19(25)23(3)14(18)2)10-16-12-24(22-20(13)16)17-5-4-8-21-11-17/h4-12H,1-3H3
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n/an/a 140n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ss...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Mus musculus)
BDBM50543142
PNG
(CHEMBL4641633)
Show SMILES F[C@H]1CNCC[C@@H]1n1cc2cc(cc(c2n1)C(F)(F)F)-c1ccc(=O)n2CCCc12
Show InChI InChI=1S/C21H20F4N4O/c22-16-10-26-6-5-18(16)29-11-13-8-12(9-15(20(13)27-29)21(23,24)25)14-3-4-19(30)28-7-1-2-17(14)28/h3-4,8-9,11,16,18,26H,1-2,5-7,10H2/t16-,18-/m0/s1
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n/an/a 180n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR7 in mouse whole blood assessed as inhibition of DOTAP-ssRNA40 induced IFNalpha production preincubated for 30 mins followe...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))
BDBM50543143
PNG
(CHEMBL4643502)
Show SMILES Cc1cc(cc2cn(nc12)C1CCNCC1)-c1cc(C)c(=O)n(C)c1
Show InChI InChI=1S/C20H24N4O/c1-13-8-15(16-9-14(2)20(25)23(3)11-16)10-17-12-24(22-19(13)17)18-4-6-21-7-5-18/h8-12,18,21H,4-7H2,1-3H3
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n/an/a 200n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR9 in human PBMC assessed as inhibition of ODN2216-induced IFNalpha production preincubated for 30 mins followed by ODN2216 ...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543140
PNG
(CHEMBL4637821)
Show SMILES CC(C)N1CCN(CC1)c1ncc2cc(cc(C)c2n1)-c1ccc(=O)n(C)c1
Show InChI InChI=1S/C22H27N5O/c1-15(2)26-7-9-27(10-8-26)22-23-13-19-12-18(11-16(3)21(19)24-22)17-5-6-20(28)25(4)14-17/h5-6,11-15H,7-10H2,1-4H3
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n/an/a 220n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))
BDBM50543143
PNG
(CHEMBL4643502)
Show SMILES Cc1cc(cc2cn(nc12)C1CCNCC1)-c1cc(C)c(=O)n(C)c1
Show InChI InChI=1S/C20H24N4O/c1-13-8-15(16-9-14(2)20(25)23(3)11-16)10-17-12-24(22-19(13)17)18-4-6-21-7-5-18/h8-12,18,21H,4-7H2,1-3H3
PDB
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n/an/a 250n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR4 in human PBMC assessed as inhibition of LPS-induced TNFalpha production preincubated for 30 mins followed by LPS addition...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543164
PNG
(CHEMBL4632846)
Show SMILES F[C@H]1CNCC[C@H]1n1cc2cc(cc(c2n1)C(F)(F)F)-c1ccc(=O)n2CCCc12
Show InChI InChI=1S/C21H20F4N4O/c22-16-10-26-6-5-18(16)29-11-13-8-12(9-15(20(13)27-29)21(23,24)25)14-3-4-19(30)28-7-1-2-17(14)28/h3-4,8-9,11,16,18,26H,1-2,5-7,10H2/t16-,18+/m0/s1
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n/an/a 270n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543161
PNG
(CHEMBL4647559)
Show SMILES Cn1c(F)c(ccc1=O)-c1cc(c2nn(cc2c1)C1CCNCC1)C(F)(F)F
Show InChI InChI=1S/C19H18F4N4O/c1-26-16(28)3-2-14(18(26)20)11-8-12-10-27(13-4-6-24-7-5-13)25-17(12)15(9-11)19(21,22)23/h2-3,8-10,13,24H,4-7H2,1H3
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n/an/a 280n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543157
PNG
(CHEMBL4635744)
Show SMILES Cc1cc(cc2cn(nc12)C1CNCCC1(F)F)-c1ccc(=O)n(C)c1C
Show InChI InChI=1S/C20H22F2N4O/c1-12-8-14(16-4-5-18(27)25(3)13(16)2)9-15-11-26(24-19(12)15)17-10-23-7-6-20(17,21)22/h4-5,8-9,11,17,23H,6-7,10H2,1-3H3
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n/an/a 300n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ss...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543162
PNG
(CHEMBL4644098)
Show SMILES FC(F)(F)c1cc(cc2cn(nc12)C1CCNCC1)-c1ccc(=O)n2CCCc12
Show InChI InChI=1S/C21H21F3N4O/c22-21(23,24)17-11-13(16-3-4-19(29)27-9-1-2-18(16)27)10-14-12-28(26-20(14)17)15-5-7-25-8-6-15/h3-4,10-12,15,25H,1-2,5-9H2
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n/an/a 320n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543141
PNG
(CHEMBL4639145)
Show SMILES Cc1cc(cc2cn(nc12)C1CCNCC1)-c1ccc(=O)n(C)c1
Show InChI InChI=1S/C19H22N4O/c1-13-9-15(14-3-4-18(24)22(2)11-14)10-16-12-23(21-19(13)16)17-5-7-20-8-6-17/h3-4,9-12,17,20H,5-8H2,1-2H3
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n/an/a 320n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ss...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543148
PNG
(CHEMBL4634366)
Show SMILES Cc1cc(cc2cn(nc12)C1CCNCC1)-c1cn(C)c(=O)c2ccoc12
Show InChI InChI=1S/C21H22N4O2/c1-13-9-14(18-12-24(2)21(26)17-5-8-27-20(17)18)10-15-11-25(23-19(13)15)16-3-6-22-7-4-16/h5,8-12,16,22H,3-4,6-7H2,1-2H3
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n/an/a 400n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543149
PNG
(CHEMBL4649727)
Show SMILES Cc1cc(cc2cn(nc12)C1CCNCC1)-c1ccc(=O)n2CCCc12
Show InChI InChI=1S/C21H24N4O/c1-14-11-15(18-4-5-20(26)24-10-2-3-19(18)24)12-16-13-25(23-21(14)16)17-6-8-22-9-7-17/h4-5,11-13,17,22H,2-3,6-10H2,1H3
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n/an/a 600n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543146
PNG
(CHEMBL4633872)
Show SMILES Cc1cc(cc2cn(nc12)C1CCNCC1)-c1ccc(=O)n(C)c1F
Show InChI InChI=1S/C19H21FN4O/c1-12-9-13(16-3-4-17(25)23(2)19(16)20)10-14-11-24(22-18(12)14)15-5-7-21-8-6-15/h3-4,9-11,15,21H,5-8H2,1-2H3
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n/an/a 800n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543150
PNG
(CHEMBL4647602)
Show SMILES Cn1cc(ccc1=O)-c1ccc2nn(cc2c1)C1CCNCC1
Show InChI InChI=1S/C18H20N4O/c1-21-11-14(3-5-18(21)23)13-2-4-17-15(10-13)12-22(20-17)16-6-8-19-9-7-16/h2-5,10-12,16,19H,6-9H2,1H3
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n/an/a 1.20E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ss...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543153
PNG
(CHEMBL4647201)
Show SMILES Cc1c(ccc(=O)n1C)-c1cc(C2CC2)c2nn(cc2c1)C1CCNCC1
Show InChI InChI=1S/C22H26N4O/c1-14-19(5-6-21(27)25(14)2)16-11-17-13-26(18-7-9-23-10-8-18)24-22(17)20(12-16)15-3-4-15/h5-6,11-13,15,18,23H,3-4,7-10H2,1-2H3
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n/an/a 1.30E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543158
PNG
(CHEMBL4633436)
Show SMILES Cc1cc(cc2cn(nc12)C1CNCC(F)(F)C1)-c1ccc(=O)n(C)c1C
Show InChI InChI=1S/C20H22F2N4O/c1-12-6-14(17-4-5-18(27)25(3)13(17)2)7-15-10-26(24-19(12)15)16-8-20(21,22)11-23-9-16/h4-7,10,16,23H,8-9,11H2,1-3H3
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n/an/a 1.40E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543157
PNG
(CHEMBL4635744)
Show SMILES Cc1cc(cc2cn(nc12)C1CNCCC1(F)F)-c1ccc(=O)n(C)c1C
Show InChI InChI=1S/C20H22F2N4O/c1-12-8-14(16-4-5-18(27)25(3)13(16)2)9-15-11-26(24-19(12)15)17-10-23-7-6-20(17,21)22/h4-5,8-9,11,17,23H,6-7,10H2,1-3H3
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n/an/a 1.40E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))
BDBM50543139
PNG
(CHEMBL4646719)
Show SMILES Cn1cc(ccc1=O)-c1ccc2nc(ncc2c1)N1CCN(CC1)C1CCC1
Show InChI InChI=1S/C22H25N5O/c1-25-15-17(6-8-21(25)28)16-5-7-20-18(13-16)14-23-22(24-20)27-11-9-26(10-12-27)19-3-2-4-19/h5-8,13-15,19H,2-4,9-12H2,1H3
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n/an/a 1.40E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR4 in human PBMC assessed as inhibition of LPS-induced TNFalpha production preincubated for 30 mins followed by LPS addition...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543160
PNG
(CHEMBL4646609)
Show SMILES Cc1cc(cc2cn(nc12)C1CCCN(CC(F)(F)F)C1)-c1ccc(=O)n(C)c1C
Show InChI InChI=1S/C22H25F3N4O/c1-14-9-16(19-6-7-20(30)27(3)15(19)2)10-17-11-29(26-21(14)17)18-5-4-8-28(12-18)13-22(23,24)25/h6-7,9-11,18H,4-5,8,12-13H2,1-3H3
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n/an/a 1.50E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ss...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50543139
PNG
(CHEMBL4646719)
Show SMILES Cn1cc(ccc1=O)-c1ccc2nc(ncc2c1)N1CCN(CC1)C1CCC1
Show InChI InChI=1S/C22H25N5O/c1-25-15-17(6-8-21(25)28)16-5-7-20-18(13-16)14-23-22(24-20)27-11-9-26(10-12-27)19-3-2-4-19/h5-8,13-15,19H,2-4,9-12H2,1H3
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n/an/a 1.50E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR7 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced IFNalpha production preincubated for 30 mins followed by ss...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543160
PNG
(CHEMBL4646609)
Show SMILES Cc1cc(cc2cn(nc12)C1CCCN(CC(F)(F)F)C1)-c1ccc(=O)n(C)c1C
Show InChI InChI=1S/C22H25F3N4O/c1-14-9-16(19-6-7-20(30)27(3)15(19)2)10-17-11-29(26-21(14)17)18-5-4-8-28(12-18)13-22(23,24)25/h6-7,9-11,18H,4-5,8,12-13H2,1-3H3
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n/an/a 1.60E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))
BDBM50543141
PNG
(CHEMBL4639145)
Show SMILES Cc1cc(cc2cn(nc12)C1CCNCC1)-c1ccc(=O)n(C)c1
Show InChI InChI=1S/C19H22N4O/c1-13-9-15(14-3-4-18(24)22(2)11-14)10-16-12-23(21-19(13)16)17-5-7-20-8-6-17/h3-4,9-12,17,20H,5-8H2,1-2H3
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n/an/a 1.60E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR4 in human PBMC assessed as inhibition of LPS-induced TNFalpha production preincubated for 30 mins followed by LPS addition...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543143
PNG
(CHEMBL4643502)
Show SMILES Cc1cc(cc2cn(nc12)C1CCNCC1)-c1cc(C)c(=O)n(C)c1
Show InChI InChI=1S/C20H24N4O/c1-13-8-15(16-9-14(2)20(25)23(3)11-16)10-17-12-24(22-19(13)17)18-4-6-21-7-5-18/h8-12,18,21H,4-7H2,1-3H3
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n/an/a 1.70E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543152
PNG
(CHEMBL4632520)
Show SMILES Cc1c(ccc(=O)n1C)-c1cc(c2nn(cc2c1)C1CCNCC1)C(F)(F)F
Show InChI InChI=1S/C20H21F3N4O/c1-12-16(3-4-18(28)26(12)2)13-9-14-11-27(15-5-7-24-8-6-15)25-19(14)17(10-13)20(21,22)23/h3-4,9-11,15,24H,5-8H2,1-2H3
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n/an/a 1.90E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543155
PNG
(CHEMBL4640935)
Show SMILES CN(C)CC(=O)N1CCC(CC1)n1cc2cc(cc(C)c2n1)-c1ccc(=O)n(C)c1C
Show InChI InChI=1S/C24H31N5O2/c1-16-12-18(21-6-7-22(30)27(5)17(21)2)13-19-14-29(25-24(16)19)20-8-10-28(11-9-20)23(31)15-26(3)4/h6-7,12-14,20H,8-11,15H2,1-5H3
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n/an/a 2.00E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))
BDBM50543141
PNG
(CHEMBL4639145)
Show SMILES Cc1cc(cc2cn(nc12)C1CCNCC1)-c1ccc(=O)n(C)c1
Show InChI InChI=1S/C19H22N4O/c1-13-9-15(14-3-4-18(24)22(2)11-14)10-16-12-23(21-19(13)16)17-5-7-20-8-6-17/h3-4,9-12,17,20H,5-8H2,1-2H3
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n/an/a 2.00E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR9 in human PBMC assessed as inhibition of ODN2216-induced IFNalpha production preincubated for 30 mins followed by ODN2216 ...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543147
PNG
(CHEMBL4635717)
Show SMILES Cc1cc(cc2cn(nc12)C1CCNCC1)-c1ccc(=O)n(C)c1Cl
Show InChI InChI=1S/C19H21ClN4O/c1-12-9-13(16-3-4-17(25)23(2)19(16)20)10-14-11-24(22-18(12)14)15-5-7-21-8-6-15/h3-4,9-11,15,21H,5-8H2,1-2H3
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n/an/a 2.10E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))
BDBM50543139
PNG
(CHEMBL4646719)
Show SMILES Cn1cc(ccc1=O)-c1ccc2nc(ncc2c1)N1CCN(CC1)C1CCC1
Show InChI InChI=1S/C22H25N5O/c1-25-15-17(6-8-21(25)28)16-5-7-20-18(13-16)14-23-22(24-20)27-11-9-26(10-12-27)19-3-2-4-19/h5-8,13-15,19H,2-4,9-12H2,1H3
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n/an/a 2.20E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR9 in human PBMC assessed as inhibition of ODN2216-induced IFNalpha production preincubated for 30 mins followed by ODN2216 ...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543139
PNG
(CHEMBL4646719)
Show SMILES Cn1cc(ccc1=O)-c1ccc2nc(ncc2c1)N1CCN(CC1)C1CCC1
Show InChI InChI=1S/C22H25N5O/c1-25-15-17(6-8-21(25)28)16-5-7-20-18(13-16)14-23-22(24-20)27-11-9-26(10-12-27)19-3-2-4-19/h5-8,13-15,19H,2-4,9-12H2,1H3
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n/an/a 2.40E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543156
PNG
(CHEMBL4648996)
Show SMILES Cc1cc(cc2cn(nc12)C1CCCNC1)-c1ccc(=O)n(C)c1C
Show InChI InChI=1S/C20H24N4O/c1-13-9-15(18-6-7-19(25)23(3)14(18)2)10-16-12-24(22-20(13)16)17-5-4-8-21-11-17/h6-7,9-10,12,17,21H,4-5,8,11H2,1-3H3
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n/an/a 2.70E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543154
PNG
(CHEMBL4633423)
Show SMILES CN1CCC(CC1)n1cc2cc(cc(C)c2n1)-c1ccc(=O)n(C)c1C
Show InChI InChI=1S/C21H26N4O/c1-14-11-16(19-5-6-20(26)24(4)15(19)2)12-17-13-25(22-21(14)17)18-7-9-23(3)10-8-18/h5-6,11-13,18H,7-10H2,1-4H3
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n/an/a 3.20E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543145
PNG
(CHEMBL4641604)
Show SMILES Cc1cc(cc2cn(nc12)C1CCNCC1)-c1ccc(=O)n(C)c1C
Show InChI InChI=1S/C20H24N4O/c1-13-10-15(18-4-5-19(25)23(3)14(18)2)11-16-12-24(22-20(13)16)17-6-8-21-9-7-17/h4-5,10-12,17,21H,6-9H2,1-3H3
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n/an/a 3.70E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543151
PNG
(CHEMBL4635547)
Show SMILES Cc1c(ccc(=O)n1C)-c1cc(Cl)c2nn(cc2c1)C1CCNCC1
Show InChI InChI=1S/C19H21ClN4O/c1-12-16(3-4-18(25)23(12)2)13-9-14-11-24(15-5-7-21-8-6-15)22-19(14)17(20)10-13/h3-4,9-11,15,21H,5-8H2,1-2H3
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n/an/a 4.20E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))
BDBM50543144
PNG
(CHEMBL4642538)
Show SMILES Cc1cc(=O)n(C)cc1-c1cc(C)c2nn(cc2c1)C1CCNCC1
Show InChI InChI=1S/C20H24N4O/c1-13-9-19(25)23(3)12-18(13)15-8-14(2)20-16(10-15)11-24(22-20)17-4-6-21-7-5-17/h8-12,17,21H,4-7H2,1-3H3
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n/an/a>4.20E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR4 in human PBMC assessed as inhibition of LPS-induced TNFalpha production preincubated for 30 mins followed by LPS addition...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))
BDBM50543142
PNG
(CHEMBL4641633)
Show SMILES F[C@H]1CNCC[C@@H]1n1cc2cc(cc(c2n1)C(F)(F)F)-c1ccc(=O)n2CCCc12
Show InChI InChI=1S/C21H20F4N4O/c22-16-10-26-6-5-18(16)29-11-13-8-12(9-15(20(13)27-29)21(23,24)25)14-3-4-19(30)28-7-1-2-17(14)28/h3-4,8-9,11,16,18,26H,1-2,5-7,10H2/t16-,18-/m0/s1
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n/an/a>5.30E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR9 in human PBMC assessed as inhibition of ODN2216-induced IFNalpha production preincubated for 30 mins followed by ODN2216 ...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))
BDBM50543140
PNG
(CHEMBL4637821)
Show SMILES CC(C)N1CCN(CC1)c1ncc2cc(cc(C)c2n1)-c1ccc(=O)n(C)c1
Show InChI InChI=1S/C22H27N5O/c1-15(2)26-7-9-27(10-8-26)22-23-13-19-12-18(11-16(3)21(19)24-22)17-5-6-20(28)25(4)14-17/h5-6,11-15H,7-10H2,1-4H3
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n/an/a 5.90E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR4 in human PBMC assessed as inhibition of LPS-induced TNFalpha production preincubated for 30 mins followed by LPS addition...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))
BDBM50543142
PNG
(CHEMBL4641633)
Show SMILES F[C@H]1CNCC[C@@H]1n1cc2cc(cc(c2n1)C(F)(F)F)-c1ccc(=O)n2CCCc12
Show InChI InChI=1S/C21H20F4N4O/c22-16-10-26-6-5-18(16)29-11-13-8-12(9-15(20(13)27-29)21(23,24)25)14-3-4-19(30)28-7-1-2-17(14)28/h3-4,8-9,11,16,18,26H,1-2,5-7,10H2/t16-,18-/m0/s1
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n/an/a>6.50E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR4 in human PBMC assessed as inhibition of LPS-induced TNFalpha production preincubated for 30 mins followed by LPS addition...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 5


(Homo sapiens)
BDBM50543142
PNG
(CHEMBL4641633)
Show SMILES F[C@H]1CNCC[C@@H]1n1cc2cc(cc(c2n1)C(F)(F)F)-c1ccc(=O)n2CCCc12
Show InChI InChI=1S/C21H20F4N4O/c22-16-10-26-6-5-18(16)29-11-13-8-12(9-15(20(13)27-29)21(23,24)25)14-3-4-19(30)28-7-1-2-17(14)28/h3-4,8-9,11,16,18,26H,1-2,5-7,10H2/t16-,18-/m0/s1
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n/an/a>6.50E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR5 in human PBMC assessed as inhibition of flagellin-induced TNFalpha production preincubated for 30 mins followed by flagel...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 1


(Homo sapiens)
BDBM50543142
PNG
(CHEMBL4641633)
Show SMILES F[C@H]1CNCC[C@@H]1n1cc2cc(cc(c2n1)C(F)(F)F)-c1ccc(=O)n2CCCc12
Show InChI InChI=1S/C21H20F4N4O/c22-16-10-26-6-5-18(16)29-11-13-8-12(9-15(20(13)27-29)21(23,24)25)14-3-4-19(30)28-7-1-2-17(14)28/h3-4,8-9,11,16,18,26H,1-2,5-7,10H2/t16-,18-/m0/s1
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n/an/a>6.50E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR1 in human PBMC assessed as inhibition of Pam3CSK4-induced TNFalpha production preincubated for 30 mins followed by Pam3CSK...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 2


(Homo sapiens (Human))
BDBM50543142
PNG
(CHEMBL4641633)
Show SMILES F[C@H]1CNCC[C@@H]1n1cc2cc(cc(c2n1)C(F)(F)F)-c1ccc(=O)n2CCCc12
Show InChI InChI=1S/C21H20F4N4O/c22-16-10-26-6-5-18(16)29-11-13-8-12(9-15(20(13)27-29)21(23,24)25)14-3-4-19(30)28-7-1-2-17(14)28/h3-4,8-9,11,16,18,26H,1-2,5-7,10H2/t16-,18-/m0/s1
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n/an/a>6.50E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR2 in human PBMC assessed as inhibition of Pam3CSK4-induced TNFalpha production preincubated for 30 mins followed by Pam3CSK...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Interleukin-1 receptor type 1


(Homo sapiens)
BDBM50543142
PNG
(CHEMBL4641633)
Show SMILES F[C@H]1CNCC[C@@H]1n1cc2cc(cc(c2n1)C(F)(F)F)-c1ccc(=O)n2CCCc12
Show InChI InChI=1S/C21H20F4N4O/c22-16-10-26-6-5-18(16)29-11-13-8-12(9-15(20(13)27-29)21(23,24)25)14-3-4-19(30)28-7-1-2-17(14)28/h3-4,8-9,11,16,18,26H,1-2,5-7,10H2/t16-,18-/m0/s1
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n/an/a>6.50E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at IL1R in human PBMC assessed as inhibition of IL1beta-induced TNFalpha production preincubated for 30 mins followed by IL1beta ...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))
BDBM50543144
PNG
(CHEMBL4642538)
Show SMILES Cc1cc(=O)n(C)cc1-c1cc(C)c2nn(cc2c1)C1CCNCC1
Show InChI InChI=1S/C20H24N4O/c1-13-9-19(25)23(3)12-18(13)15-8-14(2)20-16(10-15)11-24(22-20)17-4-6-21-7-5-17/h8-12,17,21H,4-7H2,1-3H3
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n/an/a 7.20E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR9 in human PBMC assessed as inhibition of ODN2216-induced IFNalpha production preincubated for 30 mins followed by ODN2216 ...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543141
PNG
(CHEMBL4639145)
Show SMILES Cc1cc(cc2cn(nc12)C1CCNCC1)-c1ccc(=O)n(C)c1
Show InChI InChI=1S/C19H22N4O/c1-13-9-15(14-3-4-18(24)22(2)11-14)10-16-12-23(21-19(13)16)17-5-7-20-8-6-17/h3-4,9-12,17,20H,5-8H2,1-2H3
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n/an/a 7.60E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543158
PNG
(CHEMBL4633436)
Show SMILES Cc1cc(cc2cn(nc12)C1CNCC(F)(F)C1)-c1ccc(=O)n(C)c1C
Show InChI InChI=1S/C20H22F2N4O/c1-12-6-14(17-4-5-18(27)25(3)13(17)2)7-15-10-26(24-19(12)15)16-8-20(21,22)11-23-9-16/h4-7,10,16,23H,8-9,11H2,1-3H3
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n/an/a 8.00E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ss...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))
BDBM50543142
PNG
(CHEMBL4641633)
Show SMILES F[C@H]1CNCC[C@@H]1n1cc2cc(cc(c2n1)C(F)(F)F)-c1ccc(=O)n2CCCc12
Show InChI InChI=1S/C21H20F4N4O/c22-16-10-26-6-5-18(16)29-11-13-8-12(9-15(20(13)27-29)21(23,24)25)14-3-4-19(30)28-7-1-2-17(14)28/h3-4,8-9,11,16,18,26H,1-2,5-7,10H2/t16-,18-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR9 in human whole blood inhibition of DOTAP-ODN2216-induced IFNalpha production preincubated for 30 mins followed by DOTAP-O...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Mus musculus)
BDBM50543142
PNG
(CHEMBL4641633)
Show SMILES F[C@H]1CNCC[C@@H]1n1cc2cc(cc(c2n1)C(F)(F)F)-c1ccc(=O)n2CCCc12
Show InChI InChI=1S/C21H20F4N4O/c22-16-10-26-6-5-18(16)29-11-13-8-12(9-15(20(13)27-29)21(23,24)25)14-3-4-19(30)28-7-1-2-17(14)28/h3-4,8-9,11,16,18,26H,1-2,5-7,10H2/t16-,18-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR9 in mouse whole blood inhibition of DOTAP-ODN2216-induced IFNalpha production preincubated for 30 mins followed by DOTAP-O...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))
BDBM50543140
PNG
(CHEMBL4637821)
Show SMILES CC(C)N1CCN(CC1)c1ncc2cc(cc(C)c2n1)-c1ccc(=O)n(C)c1
Show InChI InChI=1S/C22H27N5O/c1-15(2)26-7-9-27(10-8-26)22-23-13-19-12-18(11-16(3)21(19)24-22)17-5-6-20(28)25(4)14-17/h5-6,11-15H,7-10H2,1-4H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR9 in human PBMC assessed as inhibition of ODN2216-induced IFNalpha production preincubated for 30 mins followed by ODN2216 ...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))
BDBM50543145
PNG
(CHEMBL4641604)
Show SMILES Cc1cc(cc2cn(nc12)C1CCNCC1)-c1ccc(=O)n(C)c1C
Show InChI InChI=1S/C20H24N4O/c1-13-10-15(18-4-5-19(25)23(3)14(18)2)11-16-12-24(22-20(13)16)17-6-8-21-9-7-17/h4-5,10-12,17,21H,6-9H2,1-3H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR4 in human PBMC assessed as inhibition of LPS-induced TNFalpha production preincubated for 30 mins followed by LPS addition...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))
BDBM50543145
PNG
(CHEMBL4641604)
Show SMILES Cc1cc(cc2cn(nc12)C1CCNCC1)-c1ccc(=O)n(C)c1C
Show InChI InChI=1S/C20H24N4O/c1-13-10-15(18-4-5-19(25)23(3)14(18)2)11-16-12-24(22-20(13)16)17-6-8-21-9-7-17/h4-5,10-12,17,21H,6-9H2,1-3H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR9 in human PBMC assessed as inhibition of ODN2216-induced IFNalpha production preincubated for 30 mins followed by ODN2216 ...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50543140
PNG
(CHEMBL4637821)
Show SMILES CC(C)N1CCN(CC1)c1ncc2cc(cc(C)c2n1)-c1ccc(=O)n(C)c1
Show InChI InChI=1S/C22H27N5O/c1-15(2)26-7-9-27(10-8-26)22-23-13-19-12-18(11-16(3)21(19)24-22)17-5-6-20(28)25(4)14-17/h5-6,11-15H,7-10H2,1-4H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR7 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced IFNalpha production preincubated for 30 mins followed by ss...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543144
PNG
(CHEMBL4642538)
Show SMILES Cc1cc(=O)n(C)cc1-c1cc(C)c2nn(cc2c1)C1CCNCC1
Show InChI InChI=1S/C20H24N4O/c1-13-9-19(25)23(3)12-18(13)15-8-14(2)20-16(10-15)11-24(22-20)17-4-6-21-7-5-17/h8-12,17,21H,4-7H2,1-3H3
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n/an/a 1.90E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50543145
PNG
(CHEMBL4641604)
Show SMILES Cc1cc(cc2cn(nc12)C1CCNCC1)-c1ccc(=O)n(C)c1C
Show InChI InChI=1S/C20H24N4O/c1-13-10-15(18-4-5-19(25)23(3)14(18)2)11-16-12-24(22-20(13)16)17-6-8-21-9-7-17/h4-5,10-12,17,21H,6-9H2,1-3H3
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n/an/a>2.00E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50543142
PNG
(CHEMBL4641633)
Show SMILES F[C@H]1CNCC[C@@H]1n1cc2cc(cc(c2n1)C(F)(F)F)-c1ccc(=O)n2CCCc12
Show InChI InChI=1S/C21H20F4N4O/c22-16-10-26-6-5-18(16)29-11-13-8-12(9-15(20(13)27-29)21(23,24)25)14-3-4-19(30)28-7-1-2-17(14)28/h3-4,8-9,11,16,18,26H,1-2,5-7,10H2/t16-,18-/m0/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543150
PNG
(CHEMBL4647602)
Show SMILES Cn1cc(ccc1=O)-c1ccc2nn(cc2c1)C1CCNCC1
Show InChI InChI=1S/C18H20N4O/c1-21-11-14(3-5-18(21)23)13-2-4-17-15(10-13)12-22(20-17)16-6-8-19-9-7-16/h2-5,10-12,16,19H,6-9H2,1H3
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n/an/a 4.90E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543138
PNG
(CHEMBL4646526)
Show SMILES [O-]C(=O)C(F)(F)F.CC[N+]1=C(\C=C\C=C\C=C2\N(CCCCCC(=O)NC34CCC(COc5ncc(cc5C)-c5ccnc6[nH]ncc56)(CC3)CC4)c3ccc(cc3C2(C)C)S(O)(=O)=O)C(C)(C)c2cc(ccc12)S(O)(=O)=O
Show InChI InChI=1S/C54H63N7O8S2.C2HF3O2/c1-7-60-44-19-17-38(70(63,64)65)31-42(44)51(3,4)46(60)14-10-8-11-15-47-52(5,6)43-32-39(71(66,67)68)18-20-45(43)61(47)29-13-9-12-16-48(62)58-54-25-22-53(23-26-54,24-27-54)35-69-50-36(2)30-37(33-56-50)40-21-28-55-49-41(40)34-57-59-49;3-2(4,5)1(6)7/h8,10-11,14-15,17-21,28,30-34H,7,9,12-13,16,22-27,29,35H2,1-6H3,(H3-,55,57,58,59,62,63,64,65,66,67,68);(H,6,7)
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n/an/an/a 65n/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity to human TLR8 extracellular domain (27 to 827 residues) expressed in Drosophila S2 cells by fluorescence polarization assay


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%