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Compile Data Set for Download or QSAR

Found 39 hits Enz. Inhib. hit(s) with all data for entry = 50044110   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003699
PNG
(CHEMBL3234952)
Show SMILES COc1ccc(cc1)-c1nc(CSc2nc(N)c(C#N)c(n2)-c2ccc3OCOc3c2)cs1
Show InChI InChI=1S/C23H17N5O3S2/c1-29-16-5-2-13(3-6-16)22-26-15(10-32-22)11-33-23-27-20(17(9-24)21(25)28-23)14-4-7-18-19(8-14)31-12-30-18/h2-8,10H,11-12H2,1H3,(H2,25,27,28)
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1.80n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003710
PNG
(CHEMBL3234964)
Show SMILES Nc1nc(SCc2csc(n2)N2CCOCC2)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C20H18N6O3S2/c21-8-14-17(12-1-2-15-16(7-12)29-11-28-15)24-19(25-18(14)22)30-9-13-10-31-20(23-13)26-3-5-27-6-4-26/h1-2,7,10H,3-6,9,11H2,(H2,22,24,25)
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1.90n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003708
PNG
(CHEMBL3234962)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccccc2)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C22H15N5O2S2/c23-9-16-19(14-6-7-17-18(8-14)29-12-28-17)26-22(27-20(16)24)31-11-15-10-30-21(25-15)13-4-2-1-3-5-13/h1-8,10H,11-12H2,(H2,24,26,27)
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2.40n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003700
PNG
(CHEMBL3234953)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccc3OCOc3c2)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C23H15N5O4S2/c24-7-15-20(12-1-3-16-18(5-12)31-10-29-16)27-23(28-21(15)25)34-9-14-8-33-22(26-14)13-2-4-17-19(6-13)32-11-30-17/h1-6,8H,9-11H2,(H2,25,27,28)
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2.5n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003698
PNG
(CHEMBL3234951)
Show SMILES Cc1ccc(cc1)-c1nc(CSc2nc(N)c(C#N)c(n2)-c2ccc3OCOc3c2)cs1
Show InChI InChI=1S/C23H17N5O2S2/c1-13-2-4-14(5-3-13)22-26-16(10-31-22)11-32-23-27-20(17(9-24)21(25)28-23)15-6-7-18-19(8-15)30-12-29-18/h2-8,10H,11-12H2,1H3,(H2,25,27,28)
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3.10n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003648
PNG
(CHEMBL3234936)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccc(Cl)cc2)nc(-c2ccc(OCCO)cc2)c1C#N
Show InChI InChI=1S/C23H18ClN5O2S2/c24-16-5-1-15(2-6-16)22-27-17(12-32-22)13-33-23-28-20(19(11-25)21(26)29-23)14-3-7-18(8-4-14)31-10-9-30/h1-8,12,30H,9-10,13H2,(H2,26,28,29)
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4.80n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003701
PNG
(CHEMBL3234954)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccc(Br)cc2)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C22H14BrN5O2S2/c23-14-4-1-12(2-5-14)21-26-15(9-31-21)10-32-22-27-19(16(8-24)20(25)28-22)13-3-6-17-18(7-13)30-11-29-17/h1-7,9H,10-11H2,(H2,25,27,28)
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5.20n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003709
PNG
(CHEMBL3234963)
Show SMILES Nc1nc(SCc2csc(n2)C2CCCCC2)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C22H21N5O2S2/c23-9-16-19(14-6-7-17-18(8-14)29-12-28-17)26-22(27-20(16)24)31-11-15-10-30-21(25-15)13-4-2-1-3-5-13/h6-8,10,13H,1-5,11-12H2,(H2,24,26,27)
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6.30n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003696
PNG
(CHEMBL3234949)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccc(F)cc2)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C22H14FN5O2S2/c23-14-4-1-12(2-5-14)21-26-15(9-31-21)10-32-22-27-19(16(8-24)20(25)28-22)13-3-6-17-18(7-13)30-11-29-17/h1-7,9H,10-11H2,(H2,25,27,28)
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6.70n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003650
PNG
(CHEMBL3234938)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccc(Cl)cc2)nc(-c2ccccc2)c1C#N
Show InChI InChI=1S/C21H14ClN5S2/c22-15-8-6-14(7-9-15)20-25-16(11-28-20)12-29-21-26-18(13-4-2-1-3-5-13)17(10-23)19(24)27-21/h1-9,11H,12H2,(H2,24,26,27)
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8.90n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003621
PNG
(CHEMBL3234965)
Show SMILES Nc1nc(SCc2cscn2)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C16H11N5O2S2/c17-4-11-14(9-1-2-12-13(3-9)23-8-22-12)20-16(21-15(11)18)25-6-10-5-24-7-19-10/h1-3,5,7H,6,8H2,(H2,18,20,21)
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9.70n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003702
PNG
(CHEMBL3234955)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccc(I)cc2)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C22H14IN5O2S2/c23-14-4-1-12(2-5-14)21-26-15(9-31-21)10-32-22-27-19(16(8-24)20(25)28-22)13-3-6-17-18(7-13)30-11-29-17/h1-7,9H,10-11H2,(H2,25,27,28)
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9.90n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003707
PNG
(CHEMBL3234961)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccc(cc2)[N+]([O-])=O)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C22H14N6O4S2/c23-8-16-19(13-3-6-17-18(7-13)32-11-31-17)26-22(27-20(16)24)34-10-14-9-33-21(25-14)12-1-4-15(5-2-12)28(29)30/h1-7,9H,10-11H2,(H2,24,26,27)
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11n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003705
PNG
(CHEMBL3234959)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccccc2F)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C22H14FN5O2S2/c23-16-4-2-1-3-14(16)21-26-13(9-31-21)10-32-22-27-19(15(8-24)20(25)28-22)12-5-6-17-18(7-12)30-11-29-17/h1-7,9H,10-11H2,(H2,25,27,28)
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12n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003649
PNG
(CHEMBL3234937)
Show SMILES CC(=O)Nc1ccc(cc1)-c1nc(SCc2csc(n2)-c2ccc(Cl)cc2)nc(N)c1C#N
Show InChI InChI=1S/C23H17ClN6OS2/c1-13(31)27-17-8-4-14(5-9-17)20-19(10-25)21(26)30-23(29-20)33-12-18-11-32-22(28-18)15-2-6-16(24)7-3-15/h2-9,11H,12H2,1H3,(H,27,31)(H2,26,29,30)
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14n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003692
PNG
(CHEMBL3234945)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccc(Cl)cc2)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C22H14ClN5O2S2/c23-14-4-1-12(2-5-14)21-26-15(9-31-21)10-32-22-27-19(16(8-24)20(25)28-22)13-3-6-17-18(7-13)30-11-29-17/h1-7,9H,10-11H2,(H2,25,27,28)
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14n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003697
PNG
(CHEMBL3234950)
Show SMILES Nc1nc(SCc2csc(n2)-c2cccc(F)c2)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C22H14FN5O2S2/c23-14-3-1-2-13(6-14)21-26-15(9-31-21)10-32-22-27-19(16(8-24)20(25)28-22)12-4-5-17-18(7-12)30-11-29-17/h1-7,9H,10-11H2,(H2,25,27,28)
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14n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003695
PNG
(CHEMBL3234948)
Show SMILES Nc1nc(SCc2coc(n2)-c2cccc(F)c2)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C22H14FN5O3S/c23-14-3-1-2-13(6-14)21-26-15(9-29-21)10-32-22-27-19(16(8-24)20(25)28-22)12-4-5-17-18(7-12)31-11-30-17/h1-7,9H,10-11H2,(H2,25,27,28)
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15n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003693
PNG
(CHEMBL3234946)
Show SMILES Nc1nc(SCc2coc(n2)-c2ccc(Cl)cc2)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C22H14ClN5O3S/c23-14-4-1-12(2-5-14)21-26-15(9-29-21)10-32-22-27-19(16(8-24)20(25)28-22)13-3-6-17-18(7-13)31-11-30-17/h1-7,9H,10-11H2,(H2,25,27,28)
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15n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003689
PNG
(CHEMBL3234940)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccc(Cl)cc2)nc(-c2ccc(O)cc2)c1C#N
Show InChI InChI=1S/C21H14ClN5OS2/c22-14-5-1-13(2-6-14)20-25-15(10-29-20)11-30-21-26-18(17(9-23)19(24)27-21)12-3-7-16(28)8-4-12/h1-8,10,28H,11H2,(H2,24,26,27)
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15n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003706
PNG
(CHEMBL3234960)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccc(cc2)C(F)(F)F)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C23H14F3N5O2S2/c24-23(25,26)14-4-1-12(2-5-14)21-29-15(9-34-21)10-35-22-30-19(16(8-27)20(28)31-22)13-3-6-17-18(7-13)33-11-32-17/h1-7,9H,10-11H2,(H2,28,30,31)
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18n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003694
PNG
(CHEMBL3234947)
Show SMILES Nc1nc(SCc2coc(n2)-c2ccc(F)cc2)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C22H14FN5O3S/c23-14-4-1-12(2-5-14)21-26-15(9-29-21)10-32-22-27-19(16(8-24)20(25)28-22)13-3-6-17-18(7-13)31-11-30-17/h1-7,9H,10-11H2,(H2,25,27,28)
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20n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003703
PNG
(CHEMBL3234956)
Show SMILES Nc1nc(SCc2csc(n2)-c2cccc(Cl)c2)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C22H14ClN5O2S2/c23-14-3-1-2-13(6-14)21-26-15(9-31-21)10-32-22-27-19(16(8-24)20(25)28-22)12-4-5-17-18(7-12)30-11-29-17/h1-7,9H,10-11H2,(H2,25,27,28)
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42n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50003621
PNG
(CHEMBL3234965)
Show SMILES Nc1nc(SCc2cscn2)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C16H11N5O2S2/c17-4-11-14(9-1-2-12-13(3-9)23-8-22-12)20-16(21-15(11)18)25-6-10-5-24-7-19-10/h1-3,5,7H,6,8H2,(H2,18,20,21)
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42n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]PSB603 from human adenosine A2B receptor expressed in CHO cell membranes after 2 hrs by beta scintillation counting analysis


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003704
PNG
(CHEMBL3234958)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccccc2Cl)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C22H14ClN5O2S2/c23-16-4-2-1-3-14(16)21-26-13(9-31-21)10-32-22-27-19(15(8-24)20(25)28-22)12-5-6-17-18(7-12)30-11-29-17/h1-7,9H,10-11H2,(H2,25,27,28)
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75n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003711
PNG
(CHEMBL3233035)
Show SMILES Nc1nc(SCc2c[nH]cn2)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C16H12N6O2S/c17-4-11-14(9-1-2-12-13(3-9)24-8-23-12)21-16(22-15(11)18)25-6-10-5-19-7-20-10/h1-3,5,7H,6,8H2,(H,19,20)(H2,18,21,22)
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83n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003690
PNG
(CHEMBL3234942)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccc(Cl)cc2)nc(-c2ccc(OC(F)(F)F)cc2)c1C#N
Show InChI InChI=1S/C22H13ClF3N5OS2/c23-14-5-1-13(2-6-14)20-29-15(10-33-20)11-34-21-30-18(17(9-27)19(28)31-21)12-3-7-16(8-4-12)32-22(24,25)26/h1-8,10H,11H2,(H2,28,30,31)
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185n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003712
PNG
(CHEMBL3234943)
Show SMILES CN(C)c1ccc(cc1)-c1nc(SCc2csc(n2)-c2ccc(Cl)cc2)nc(N)c1C#N
Show InChI InChI=1S/C23H19ClN6S2/c1-30(2)18-9-5-14(6-10-18)20-19(11-25)21(26)29-23(28-20)32-13-17-12-31-22(27-17)15-3-7-16(24)8-4-15/h3-10,12H,13H2,1-2H3,(H2,26,28,29)
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233n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50003647
PNG
(CHEMBL3235280)
Show SMILES CCN(CC)CCN1CCN(CC1)C(=O)CCc1cccc(CSc2nc(N)c(C#N)c(n2)-c2ccc(NC(C)=O)cc2)n1
Show InChI InChI=1S/C32H41N9O2S/c1-4-39(5-2)15-16-40-17-19-41(20-18-40)29(43)14-13-25-7-6-8-27(36-25)22-44-32-37-30(28(21-33)31(34)38-32)24-9-11-26(12-10-24)35-23(3)42/h6-12H,4-5,13-20,22H2,1-3H3,(H,35,42)(H2,34,37,38)
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n/an/an/an/a 3n/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A2A receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level after 30 mins by EIA


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003646
PNG
(CHEMBL3235279)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccc(Cl)cc2)c(C#N)c(-c2ccc(OCCO)cc2)c1C#N
Show InChI InChI=1S/C25H18ClN5O2S2/c26-17-5-1-16(2-6-17)24-30-18(13-34-24)14-35-25-21(12-28)22(20(11-27)23(29)31-25)15-3-7-19(8-4-15)33-10-9-32/h1-8,13,32H,9-10,14H2,(H2,29,31)
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n/an/an/an/a 0.100n/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A1 receptor (unknown origin) expressed in CHO cells assessed as increase in intracellular cAMP level by RIA


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003701
PNG
(CHEMBL3234954)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccc(Br)cc2)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C22H14BrN5O2S2/c23-14-4-1-12(2-5-14)21-26-15(9-31-21)10-32-22-27-19(16(8-24)20(25)28-22)13-3-6-17-18(7-13)30-11-29-17/h1-7,9H,10-11H2,(H2,25,27,28)
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n/an/an/an/a 4.60n/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Agonist activity human adenosine A1 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mi...


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003702
PNG
(CHEMBL3234955)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccc(I)cc2)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C22H14IN5O2S2/c23-14-4-1-12(2-5-14)21-26-15(9-31-21)10-32-22-27-19(16(8-24)20(25)28-22)13-3-6-17-18(7-13)30-11-29-17/h1-7,9H,10-11H2,(H2,25,27,28)
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n/an/an/an/a 9.5n/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Agonist activity human adenosine A1 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mi...


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003699
PNG
(CHEMBL3234952)
Show SMILES COc1ccc(cc1)-c1nc(CSc2nc(N)c(C#N)c(n2)-c2ccc3OCOc3c2)cs1
Show InChI InChI=1S/C23H17N5O3S2/c1-29-16-5-2-13(3-6-16)22-26-15(10-32-22)11-33-23-27-20(17(9-24)21(25)28-23)14-4-7-18-19(8-14)31-12-30-18/h2-8,10H,11-12H2,1H3,(H2,25,27,28)
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n/an/an/an/a 1.90n/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Agonist activity human adenosine A1 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mi...


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003692
PNG
(CHEMBL3234945)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccc(Cl)cc2)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C22H14ClN5O2S2/c23-14-4-1-12(2-5-14)21-26-15(9-31-21)10-32-22-27-19(16(8-24)20(25)28-22)13-3-6-17-18(7-13)30-11-29-17/h1-7,9H,10-11H2,(H2,25,27,28)
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n/an/an/an/a 4.90n/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Agonist activity human adenosine A1 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mi...


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003648
PNG
(CHEMBL3234936)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccc(Cl)cc2)nc(-c2ccc(OCCO)cc2)c1C#N
Show InChI InChI=1S/C23H18ClN5O2S2/c24-16-5-1-15(2-6-16)22-27-17(12-32-22)13-33-23-28-20(19(11-25)21(26)29-23)14-3-7-18(8-4-14)31-10-9-30/h1-8,12,30H,9-10,13H2,(H2,26,28,29)
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n/an/an/an/a 12n/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Agonist activity human adenosine A1 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mi...


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003710
PNG
(CHEMBL3234964)
Show SMILES Nc1nc(SCc2csc(n2)N2CCOCC2)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C20H18N6O3S2/c21-8-14-17(12-1-2-15-16(7-12)29-11-28-15)24-19(25-18(14)22)30-9-13-10-31-20(23-13)26-3-5-27-6-4-26/h1-2,7,10H,3-6,9,11H2,(H2,22,24,25)
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n/an/an/an/a 1.80n/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Agonist activity human adenosine A1 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mi...


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003647
PNG
(CHEMBL3235280)
Show SMILES CCN(CC)CCN1CCN(CC1)C(=O)CCc1cccc(CSc2nc(N)c(C#N)c(n2)-c2ccc(NC(C)=O)cc2)n1
Show InChI InChI=1S/C32H41N9O2S/c1-4-39(5-2)15-16-40-17-19-41(20-18-40)29(43)14-13-25-7-6-8-27(36-25)22-44-32-37-30(28(21-33)31(34)38-32)24-9-11-26(12-10-24)35-23(3)42/h6-12H,4-5,13-20,22H2,1-3H3,(H,35,42)(H2,34,37,38)
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n/an/an/an/a 1n/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A1 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level after 30 mins by EIA


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003708
PNG
(CHEMBL3234962)
Show SMILES Nc1nc(SCc2csc(n2)-c2ccccc2)nc(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C22H15N5O2S2/c23-9-16-19(14-6-7-17-18(8-14)29-12-28-17)26-22(27-20(16)24)31-11-15-10-30-21(25-15)13-4-2-1-3-5-13/h1-8,10H,11-12H2,(H2,24,26,27)
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n/an/an/an/a 4.60n/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Agonist activity human adenosine A1 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mi...


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003649
PNG
(CHEMBL3234937)
Show SMILES CC(=O)Nc1ccc(cc1)-c1nc(SCc2csc(n2)-c2ccc(Cl)cc2)nc(N)c1C#N
Show InChI InChI=1S/C23H17ClN6OS2/c1-13(31)27-17-8-4-14(5-9-17)20-19(10-25)21(26)30-23(29-20)33-12-18-11-32-22(28-18)15-2-6-16(24)7-3-15/h2-9,11H,12H2,1H3,(H,27,31)(H2,26,29,30)
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n/an/an/an/a 3.90n/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Agonist activity human adenosine A1 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mi...


J Med Chem 57: 3213-22 (2014)


Article DOI: 10.1021/jm401643m
BindingDB Entry DOI: 10.7270/Q27P90X6
More data for this
Ligand-Target Pair