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Compile Data Set for Download or QSAR

Found 593 hits of ic50 data for polymerid = 2129,2130   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50211087
PNG
(CHEMBL3958838)
PDB
MMDB

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n/an/a 0.00190n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50211078
PNG
(CHEMBL3904408)
PDB
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n/an/a 0.00830n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50149598
PNG
(CHEMBL3770679)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H]3CCC[C@H]3OCc3ccccc3)ncnc12
Show InChI InChI=1/C24H30N6O5/c1-2-25-23(33)20-18(31)19(32)24(35-20)30-13-28-17-21(26-12-27-22(17)30)29-15-9-6-10-16(15)34-11-14-7-4-3-5-8-14/h3-5,7-8,12-13,15-16,18-20,24,31-32H,2,6,9-11H2,1H3,(H,25,33)(H,26,27,29)/t15-,16-,18+,19-,20+,24-/s2
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n/an/a 0.0295n/an/an/an/an/an/a



University of Warwick

Curated by ChEMBL


Assay Description
Agonist activity at human Adenosine A1 receptor transfected in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production after 30 m...


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50211087
PNG
(CHEMBL3958838)
PDB
MMDB

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n/an/a 0.0510n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50211078
PNG
(CHEMBL3904408)
PDB
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n/an/a 0.0950n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50375517
PNG
(CHEMBL411245)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@H]3C[C@@H]4C[C@@H]3C3SC43)ncnc12
Show InChI InChI=1S/C19H24N6O4S/c1-2-20-18(28)13-11(26)12(27)19(29-13)25-6-23-10-16(21-5-22-17(10)25)24-9-4-7-3-8(9)15-14(7)30-15/h5-9,11-15,19,26-27H,2-4H2,1H3,(H,20,28)(H,21,22,24)/t7-,8-,9-,11-,12+,13-,14?,15?,19+/m0/s1
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n/an/a 0.120n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A1 receptor assessed as inhibition of isoproterenol-stimulated cAMP accumulation in DDT1MF-2 cells


Bioorg Med Chem 16: 1861-73 (2008)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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n/an/a 0.209n/an/an/an/an/an/a



University of Warwick

Curated by ChEMBL


Assay Description
Agonist activity at human Adenosine A1 receptor transfected in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production after 30 m...


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50375516
PNG
(CHEMBL258759)
Show SMILES O[C@@H]1[C@@H](CCl)O[C@H]([C@@H]1O)n1cnc2c(N[C@H]3C[C@@H]4C[C@@H]3C3SC43)ncnc12
Show InChI InChI=1S/C17H20ClN5O3S/c18-3-9-11(24)12(25)17(26-9)23-5-21-10-15(19-4-20-16(10)23)22-8-2-6-1-7(8)14-13(6)27-14/h4-9,11-14,17,24-25H,1-3H2,(H,19,20,22)/t6-,7-,8-,9+,11+,12+,13?,14?,17+/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A1 receptor assessed as inhibition of isoproterenol-stimulated cAMP accumulation in DDT1MF-2 cells


Bioorg Med Chem 16: 1861-73 (2008)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50385957
PNG
(CHEMBL2042297)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(F)nc12
Show InChI InChI=1S/C12H15FN6O4/c1-2-15-10(22)7-5(20)6(21)11(23-7)19-3-16-4-8(14)17-12(13)18-9(4)19/h3,5-7,11,20-21H,2H2,1H3,(H,15,22)(H2,14,17,18)/t5-,6+,7-,11+/m0/s1
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n/an/a 0.360n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation


J Med Chem 55: 3521-34 (2012)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50149597
PNG
(CHEMBL3771184)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3C4CC5CC(C4)CC3C5)ncnc12
Show InChI InChI=1/C22H30N6O4/c1-2-23-21(31)18-16(29)17(30)22(32-18)28-9-26-15-19(24-8-25-20(15)28)27-14-12-4-10-3-11(6-12)7-13(14)5-10/h8-14,16-18,22,29-30H,2-7H2,1H3,(H,23,31)(H,24,25,27)/t10?,11?,12?,13?,14?,16-,17+,18-,22+/s2
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n/an/a 0.398n/an/an/an/an/an/a



University of Warwick

Curated by ChEMBL


Assay Description
Agonist activity at human Adenosine A1 receptor transfected in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production after 30 m...


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50316213
PNG
(4-((3-(2-(6-(2,2-diphenylethylamino)-9-((2R,3R,4S,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(nc12)C(=O)NCCNC(=O)NCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C38H41N9O8/c1-2-39-34(50)30-28(48)29(49)36(55-30)47-21-44-27-31(42-20-26(23-9-5-3-6-10-23)24-11-7-4-8-12-24)45-32(46-33(27)47)35(51)40-17-18-41-38(54)43-19-22-13-15-25(16-14-22)37(52)53/h3-16,21,26,28-30,36,48-49H,2,17-20H2,1H3,(H,39,50)(H,40,51)(H,52,53)(H2,41,43,54)(H,42,45,46)/t28-,29+,30-,36+/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A2A receptor in fMLP-stimulated human neutrophils assessed as inhibition of superoxide production by colorimetric analy...


Bioorg Med Chem Lett 19: 4471-5 (2009)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50150766
PNG
((2R,3R,4S,5R)-2-(6-amino-2-((S)-1-hydroxy-3-phenyl...)
Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(N[C@H](CO)Cc3ccccc3)nc12
Show InChI InChI=1S/C21H26N10O4/c1-2-31-28-18(27-29-31)16-14(33)15(34)20(35-16)30-10-23-13-17(22)25-21(26-19(13)30)24-12(9-32)8-11-6-4-3-5-7-11/h3-7,10,12,14-16,20,32-34H,2,8-9H2,1H3,(H3,22,24,25,26)/t12-,14-,15+,16-,20+/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemilumine...


Bioorg Med Chem Lett 20: 1219-24 (2010)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50085658
PNG
((2R,3R,4S,5R)-2-(2-Chloro-6-cyclopentylamino-purin...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)nc(Cl)nc12
Show InChI InChI=1S/C15H20ClN5O4/c16-15-19-12(18-7-3-1-2-4-7)9-13(20-15)21(6-17-9)14-11(24)10(23)8(5-22)25-14/h6-8,10-11,14,22-24H,1-5H2,(H,18,19,20)/t8-,10-,11-,14-/m1/s1
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n/an/a 0.501n/an/an/an/an/an/a



University of Warwick

Curated by ChEMBL


Assay Description
Agonist activity at human Adenosine A1 receptor transfected in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production after 30 m...


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50327343
PNG
(2-(4-(8-fluoroquinoxalin-6-yl)-3-methyl-1-o-tolyl-...)
Show SMILES Cc1nn(c(Nc2ccccc2C(O)=O)c1-c1cc(F)c2nccnc2c1)-c1ccccc1C
Show InChI InChI=1S/C26H20FN5O2/c1-15-7-3-6-10-22(15)32-25(30-20-9-5-4-8-18(20)26(33)34)23(16(2)31-32)17-13-19(27)24-21(14-17)28-11-12-29-24/h3-14,30H,1-2H3,(H,33,34)
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n/an/a 0.600n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor by cAMP assay


Bioorg Med Chem Lett 20: 5891-4 (2010)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50149594
PNG
(CHEMBL3771208)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H]3CCC[C@H]3OCc3ccccc3)ncnc12
Show InChI InChI=1/C22H27N5O5/c28-9-16-18(29)19(30)22(32-16)27-12-25-17-20(23-11-24-21(17)27)26-14-7-4-8-15(14)31-10-13-5-2-1-3-6-13/h1-3,5-6,11-12,14-16,18-19,22,28-30H,4,7-10H2,(H,23,24,26)/t14-,15-,16-,18-,19-,22-/s2
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n/an/a 0.676n/an/an/an/an/an/a



University of Warwick

Curated by ChEMBL


Assay Description
Agonist activity at human Adenosine A1 receptor transfected in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production after 30 m...


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM21190
PNG
(4-(2-{[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-...)
Show SMILES Nc1nc(NCCc2ccc(O)cc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
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n/an/a 0.678n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Homo sapiens (human))
BDBM50375515
PNG
(CHEMBL410288)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@H]3C[C@@H]4C[C@@H]3C3SC43)ncnc12
Show InChI InChI=1S/C18H23N5O3S2/c1-27-4-10-12(24)13(25)18(26-10)23-6-21-11-16(19-5-20-17(11)23)22-9-3-7-2-8(9)15-14(7)28-15/h5-10,12-15,18,24-25H,2-4H2,1H3,(H,19,20,22)/t7-,8-,9-,10+,12+,13+,14?,15?,18+/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A1 receptor assessed as inhibition of isoproterenol-stimulated cAMP accumulation in DDT1MF-2 cells


Bioorg Med Chem 16: 1861-73 (2008)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50006710
PNG
(8-[(E)-2-(3,4-Dimethoxy-phenyl)-vinyl]-7-methyl-1,...)
Show SMILES CCCn1c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2c(=O)n(CCC)c1=O
Show InChI InChI=1S/C22H28N4O4/c1-6-12-25-20-19(21(27)26(13-7-2)22(25)28)24(3)18(23-20)11-9-15-8-10-16(29-4)17(14-15)30-5/h8-11,14H,6-7,12-13H2,1-5H3/b11-9+
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n/an/a 1n/an/an/an/an/an/a



Eisai Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against cyclic AMP production in rat Adenosine A2A receptor assay


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50085658
PNG
((2R,3R,4S,5R)-2-(2-Chloro-6-cyclopentylamino-purin...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)nc(Cl)nc12
Show InChI InChI=1S/C15H20ClN5O4/c16-15-19-12(18-7-3-1-2-4-7)9-13(20-15)21(6-17-9)14-11(24)10(23)8(5-22)25-14/h6-8,10-11,14,22-24H,1-5H2,(H,18,19,20)/t8-,10-,11-,14-/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of cAMP formation in CHO cells expressing adenosine A1 receptor


J Med Chem 46: 1492-503 (2003)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50327327
PNG
(2-(4-(4-fluorophenyl)-3-methyl-1-o-tolyl-1H-pyrazo...)
Show SMILES COc1ccc(Nc2c(c(C)nn2-c2ccccc2C)-c2ccc(F)cc2)c(c1)C(O)=O
Show InChI InChI=1S/C25H22FN3O3/c1-15-6-4-5-7-22(15)29-24(23(16(2)28-29)17-8-10-18(26)11-9-17)27-21-13-12-19(32-3)14-20(21)25(30)31/h4-14,27H,1-3H3,(H,30,31)
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n/an/a 1.39n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor by cAMP assay


Bioorg Med Chem Lett 20: 5891-4 (2010)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM21190
PNG
(4-(2-{[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-...)
Show SMILES Nc1nc(NCCc2ccc(O)cc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
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n/an/a 1.5n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Homo sapiens (human))
BDBM50225877
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-((R)-tetrahyd...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H]3CC[Se]C3)ncnc12
Show InChI InChI=1S/C14H19N5O4Se/c20-3-8-10(21)11(22)14(23-8)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-24-4-7/h5-8,10-11,14,20-22H,1-4H2,(H,15,16,18)/t7-,8-,10-,11-,14-/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A1 receptor expressed in DDT1 MF2 cells assessed as inhibition of (-)-isoproterenol-stimulated cAMP accumulation


Bioorg Med Chem Lett 17: 6779-84 (2007)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50199719
PNG
(CHEMBL3918173)
PDB

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n/an/a 2n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50199697
PNG
(CHEMBL3980193)
PDB

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n/an/a 2n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50199620
PNG
(CHEMBL3916846)
PDB

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n/an/a 2n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM14487
PNG
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxy...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
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n/an/a 2.30n/an/an/an/an/an/a



University of Warwick

Curated by ChEMBL


Assay Description
Agonist activity at human Adenosine A1 receptor transfected in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production after 30 m...


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50055096
PNG
(CHEMBL3317576)
Show SMILES COc1cccc(CCCc2nc(N)c3nn(cc3n2)-c2ccccc2)c1
Show InChI InChI=1S/C21H21N5O/c1-27-17-11-5-7-15(13-17)8-6-12-19-23-18-14-26(16-9-3-2-4-10-16)25-20(18)21(22)24-19/h2-5,7,9-11,13-14H,6,8,12H2,1H3,(H2,22,23,24)
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n/an/a 2.40n/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of CCPA-stimulated cAMP level by scintillation count...


Eur J Med Chem 84: 614-27 (2014)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50225880
PNG
((1S,2R,4S)-2-[9-((2R,3R,4S,5R)-3,4-dihydroxy-5-hyd...)
Show SMILES CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1[C@@H](C2)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C21H30N6O6/c1-21(2,3)33-20(31)27-10-4-5-12(27)11(6-10)25-17-14-18(23-8-22-17)26(9-24-14)19-16(30)15(29)13(7-28)32-19/h8-13,15-16,19,28-30H,4-7H2,1-3H3,(H,22,23,25)/t10-,11+,12-,13+,15+,16+,19+/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A1 receptor expressed in DDT1 MF2 cells assessed as inhibition of (-)-isoproterenol-stimulated cAMP accumulation


Bioorg Med Chem Lett 17: 6779-84 (2007)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50375531
PNG
(CHEMBL427737)
Show SMILES O[C@@H]1[C@@H](CCl)O[C@H]([C@@H]1O)n1cnc2c(N[C@H]3C[C@H]4CC[C@H]3C4)ncnc12
Show InChI InChI=1S/C17H22ClN5O3/c18-5-11-13(24)14(25)17(26-11)23-7-21-12-15(19-6-20-16(12)23)22-10-4-8-1-2-9(10)3-8/h6-11,13-14,17,24-25H,1-5H2,(H,19,20,22)/t8-,9-,10-,11+,13+,14+,17+/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A1 receptor assessed as inhibition of isoproterenol-stimulated cAMP accumulation in DDT1MF-2 cells


Bioorg Med Chem 16: 1861-73 (2008)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM25400
PNG
((2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-y...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
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n/an/a 2.70n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A1 receptor assessed as inhibition of isoproterenol-stimulated cAMP accumulation in DDT1MF-2 cells


Bioorg Med Chem 16: 1861-73 (2008)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50309481
PNG
(CHEMBL592541 | N-((2S,3S,4R,5R)-5-(2-(2-(1-ethyl-1...)
Show SMILES CCC(CC)Nc1nc(NCCc2cn(CC)cn2)nc2n(cnc12)[C@@H]1C[C@H](NC(=O)CC)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C25H39N9O3/c1-5-15(6-2)29-23-20-24(32-25(31-23)26-10-9-16-12-33(8-4)13-27-16)34(14-28-20)18-11-17(21(36)22(18)37)30-19(35)7-3/h12-15,17-18,21-22,36-37H,5-11H2,1-4H3,(H,30,35)(H2,26,29,31,32)/t17-,18+,21+,22-/m0/s1
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n/an/a 2.70n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemilumine...


Bioorg Med Chem Lett 20: 1219-24 (2010)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50327337
PNG
(5-methoxy-2-(3-methyl-1-phenyl-4-(quinoxalin-6-yl)...)
Show SMILES COc1ccc(Nc2c(c(C)nn2-c2ccccc2)-c2ccc3nccnc3c2)c(c1)C(O)=O
Show InChI InChI=1S/C26H21N5O3/c1-16-24(17-8-10-22-23(14-17)28-13-12-27-22)25(31(30-16)18-6-4-3-5-7-18)29-21-11-9-19(34-2)15-20(21)26(32)33/h3-15,29H,1-2H3,(H,32,33)
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n/an/a 2.80n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor by cAMP assay


Bioorg Med Chem Lett 20: 5891-4 (2010)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50037971
PNG
(CHEMBL3359414)
Show SMILES CCc1nc2c(c(nn(Cc3ccccc3)c2=O)C2CCC2)c2cc(nn12)-c1ccccc1
Show InChI InChI=1S/C27H25N5O/c1-2-23-28-26-24(22-16-21(29-32(22)23)19-12-7-4-8-13-19)25(20-14-9-15-20)30-31(27(26)33)17-18-10-5-3-6-11-18/h3-8,10-13,16,20H,2,9,14-15,17H2,1H3
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n/an/a 2.90n/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant adenosine A1 receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP accumulation after ...


Eur J Med Chem 89: 32-41 (2014)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50055099
PNG
(CHEMBL3317579)
Show SMILES Nc1nc(CCCc2cccc(O)c2)nc2cn(nc12)-c1ccccc1
Show InChI InChI=1S/C20H19N5O/c21-20-19-17(13-25(24-19)15-8-2-1-3-9-15)22-18(23-20)11-5-7-14-6-4-10-16(26)12-14/h1-4,6,8-10,12-13,26H,5,7,11H2,(H2,21,22,23)
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n/an/a 2.90n/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of CCPA-stimulated cAMP level by scintillation count...


Eur J Med Chem 84: 614-27 (2014)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50149595
PNG
(CHEMBL3770664)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC34CC5CC(CC(C5)C3)C4)ncnc12
Show InChI InChI=1/C22H30N6O4/c1-2-23-20(31)17-15(29)16(30)21(32-17)28-10-26-14-18(24-9-25-19(14)28)27-22-6-11-3-12(7-22)5-13(4-11)8-22/h9-13,15-17,21,29-30H,2-8H2,1H3,(H,23,31)(H,24,25,27)/t11?,12?,13?,15-,16+,17-,21+,22?/s2
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n/an/a 2.90n/an/an/an/an/an/a



University of Warwick

Curated by ChEMBL


Assay Description
Agonist activity at human Adenosine A1 receptor transfected in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production after 30 m...


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50327325
PNG
(5-methoxy-2-(3-methyl-1-o-tolyl-4-p-tolyl-1H-pyraz...)
Show SMILES COc1ccc(Nc2c(c(C)nn2-c2ccccc2C)-c2ccc(C)cc2)c(c1)C(O)=O
Show InChI InChI=1S/C26H25N3O3/c1-16-9-11-19(12-10-16)24-18(3)28-29(23-8-6-5-7-17(23)2)25(24)27-22-14-13-20(32-4)15-21(22)26(30)31/h5-15,27H,1-4H3,(H,30,31)
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n/an/a 3.16n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor by cAMP assay


Bioorg Med Chem Lett 20: 5891-4 (2010)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50225878
PNG
((R)-benzyl 3-(9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hy...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H]3CCN(C3)C(=O)OCc3ccccc3)ncnc12
Show InChI InChI=1S/C22H26N6O6/c29-9-15-17(30)18(31)21(34-15)28-12-25-16-19(23-11-24-20(16)28)26-14-6-7-27(8-14)22(32)33-10-13-4-2-1-3-5-13/h1-5,11-12,14-15,17-18,21,29-31H,6-10H2,(H,23,24,26)/t14-,15-,17-,18-,21-/m1/s1
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n/an/a 3.20n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A1 receptor expressed in DDT1 MF2 cells assessed as inhibition of (-)-isoproterenol-stimulated cAMP accumulation


Bioorg Med Chem Lett 17: 6779-84 (2007)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50327333
PNG
(5-methoxy-2-(3-methyl-4-(quinoxalin-6-yl)-1-o-toly...)
Show SMILES COc1ccc(Nc2c(c(C)nn2-c2ccccc2C)-c2ccc3nccnc3c2)c(c1)C(O)=O
Show InChI InChI=1S/C27H23N5O3/c1-16-6-4-5-7-24(16)32-26(30-21-11-9-19(35-3)15-20(21)27(33)34)25(17(2)31-32)18-8-10-22-23(14-18)29-13-12-28-22/h4-15,30H,1-3H3,(H,33,34)
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n/an/a 3.20n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor by cAMP assay


Bioorg Med Chem Lett 20: 5891-4 (2010)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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n/an/a 3.70n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (human))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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n/an/a 3.70n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS 21680 from human recombinant adenosine A2a receptor expressed in HEK293 cells


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Homo sapiens (human))
BDBM50120221
PNG
(4-[5-(8-Bicyclo[2.2.1]hept-2-yl-2,6-dioxo-1-propyl...)
Show SMILES CCCn1c(=O)n(CCCCC(=O)c2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CC2CCC1C2
Show InChI InChI=1S/C26H31FN4O5S/c1-2-12-31-25(33)22-24(29-23(28-22)20-15-16-6-7-18(20)14-16)30(26(31)34)13-4-3-5-21(32)17-8-10-19(11-9-17)37(27,35)36/h8-11,16,18,20H,2-7,12-15H2,1H3,(H,28,29)
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n/an/a 3.90n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibitory concentration against [3H]-DPCPX binding to Adenosine A1 recepto from DDT1 MF2 cells


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50316210
PNG
(6-(2,2-diphenylethylamino)-9-((2R,3R,4S,5S)-5-(eth...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(nc12)C(=O)NCCNC(=O)NCc1ccccn1
Show InChI InChI=1S/C36H40N10O6/c1-2-37-33(49)29-27(47)28(48)35(52-29)46-21-43-26-30(41-20-25(22-11-5-3-6-12-22)23-13-7-4-8-14-23)44-31(45-32(26)46)34(50)39-17-18-40-36(51)42-19-24-15-9-10-16-38-24/h3-16,21,25,27-29,35,47-48H,2,17-20H2,1H3,(H,37,49)(H,39,50)(H2,40,42,51)(H,41,44,45)/t27-,28+,29-,35+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A2A receptor in fMLP-stimulated human neutrophils assessed as inhibition of superoxide production by colorimetric analy...


Bioorg Med Chem Lett 19: 4471-5 (2009)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50316212
PNG
(6-(2,2-diphenylethylamino)-9-((2R,3R,4S,5S)-5-(eth...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(nc12)C(=O)NCCNC(=O)NC1CCN(CC1)c1ccccn1
Show InChI InChI=1S/C40H47N11O6/c1-2-41-37(54)33-31(52)32(53)39(57-33)51-24-46-30-34(45-23-28(25-11-5-3-6-12-25)26-13-7-4-8-14-26)48-35(49-36(30)51)38(55)43-19-20-44-40(56)47-27-16-21-50(22-17-27)29-15-9-10-18-42-29/h3-15,18,24,27-28,31-33,39,52-53H,2,16-17,19-23H2,1H3,(H,41,54)(H,43,55)(H2,44,47,56)(H,45,48,49)/t31-,32+,33-,39+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A2A receptor in fMLP-stimulated human neutrophils assessed as inhibition of superoxide production by colorimetric analy...


Bioorg Med Chem Lett 19: 4471-5 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Homo sapiens (human))
BDBM50055098
PNG
(CHEMBL3317578)
Show SMILES Nc1nc(CCCc2ccccc2O)nc2cn(nc12)-c1ccccc1
Show InChI InChI=1S/C20H19N5O/c21-20-19-16(13-25(24-19)15-9-2-1-3-10-15)22-18(23-20)12-6-8-14-7-4-5-11-17(14)26/h1-5,7,9-11,13,26H,6,8,12H2,(H2,21,22,23)
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n/an/a 4.30n/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of CCPA-stimulated cAMP level by scintillation count...


Eur J Med Chem 84: 614-27 (2014)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50080399
PNG
((2R,3R,4S,5R)-2-[6-((1R,2R)-2-Hydroxy-cyclopentyla...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H]3CCC[C@H]3O)ncnc12
Show InChI InChI=1S/C15H21N5O5/c21-4-9-11(23)12(24)15(25-9)20-6-18-10-13(16-5-17-14(10)20)19-7-2-1-3-8(7)22/h5-9,11-12,15,21-24H,1-4H2,(H,16,17,19)/t7-,8-,9-,11-,12-,15-/m1/s1
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n/an/a 4.40n/an/an/an/an/an/a



University of Warwick

Curated by ChEMBL


Assay Description
Agonist activity at human Adenosine A1 receptor transfected in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production after 30 m...


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50168108
PNG
(CHEMBL3799351)
Show SMILES COc1ccccc1Cn1cc2nc(nc(N)c2n1)-c1ccc(C)o1
Show InChI InChI=1S/C18H17N5O2/c1-11-7-8-15(25-11)18-20-13-10-23(22-16(13)17(19)21-18)9-12-5-3-4-6-14(12)24-2/h3-8,10H,9H2,1-2H3,(H2,19,20,21)
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n/an/a 4.40n/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor expressed in CHO cell membranes assessed as inhibition of NECA-stimulated cAMP level preincubated...


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50309479
PNG
(CHEMBL591423 | N-((2S,3S,4R,5R)-5-(6-(2,2-diphenyl...)
Show SMILES CCC(=O)N[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3cn(C)cn3)nc12
Show InChI InChI=1S/C33H39N9O3/c1-3-27(43)38-25-16-26(30(45)29(25)44)42-20-37-28-31(39-33(40-32(28)42)34-15-14-23-18-41(2)19-36-23)35-17-24(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,18-20,24-26,29-30,44-45H,3,14-17H2,1-2H3,(H,38,43)(H2,34,35,39,40)/t25-,26+,29+,30-/m0/s1
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n/an/a 4.70n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemilumine...


Bioorg Med Chem Lett 20: 1219-24 (2010)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM21173
PNG
(1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
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n/an/a 5n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50309480
PNG
(CHEMBL591356 | N-((2S,3S,4R,5R)-5-(6-(2,2-diphenyl...)
Show SMILES CCC(=O)N[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3cn(CC)cn3)nc12
Show InChI InChI=1S/C34H41N9O3/c1-3-28(44)39-26-17-27(31(46)30(26)45)43-21-38-29-32(36-18-25(22-11-7-5-8-12-22)23-13-9-6-10-14-23)40-34(41-33(29)43)35-16-15-24-19-42(4-2)20-37-24/h5-14,19-21,25-27,30-31,45-46H,3-4,15-18H2,1-2H3,(H,39,44)(H2,35,36,40,41)/t26-,27+,30+,31-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemilumine...


Bioorg Med Chem Lett 20: 1219-24 (2010)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50316211
PNG
(CHEMBL1096895 | N-(2-(3-(4-((diethylamino)methyl)b...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(nc12)C(=O)NCCNC(=O)NCc1ccc(CN(CC)CC)cc1
Show InChI InChI=1S/C42H52N10O6/c1-4-43-39(55)35-33(53)34(54)41(58-35)52-26-48-32-36(46-24-31(29-13-9-7-10-14-29)30-15-11-8-12-16-30)49-37(50-38(32)52)40(56)44-21-22-45-42(57)47-23-27-17-19-28(20-18-27)25-51(5-2)6-3/h7-20,26,31,33-35,41,53-54H,4-6,21-25H2,1-3H3,(H,43,55)(H,44,56)(H2,45,47,57)(H,46,49,50)/t33-,34+,35-,41+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A2A receptor in fMLP-stimulated human neutrophils assessed as inhibition of superoxide production by colorimetric analy...


Bioorg Med Chem Lett 19: 4471-5 (2009)

More data for this
Ligand-Target Pair
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