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Compile Data Set for Download or QSAR

Found 259 hits of ic50 data for polymerid = 2129   
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 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=1S/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-/m1/s1
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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...

J Med Chem 59: 947-64 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01402
BindingDB Entry DOI: 10.7270/Q2FX7CBN
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)


Article DOI: 10.1016/j.bmc.2007.11.010
BindingDB Entry DOI: 10.7270/Q29K4C44
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...

J Med Chem 59: 947-64 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01402
BindingDB Entry DOI: 10.7270/Q2FX7CBN
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)


Article DOI: 10.1016/j.bmc.2007.11.010
BindingDB Entry DOI: 10.7270/Q29K4C44
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)


Article DOI: 10.1021/jm300206u
BindingDB Entry DOI: 10.7270/Q2FT8N35
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=1S/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+/m0/s1
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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...

J Med Chem 59: 947-64 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01402
BindingDB Entry DOI: 10.7270/Q2FX7CBN
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...

J Med Chem 59: 947-64 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01402
BindingDB Entry DOI: 10.7270/Q2FX7CBN
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)


Article DOI: 10.1016/j.bmcl.2010.07.095
BindingDB Entry DOI: 10.7270/Q2FQ9WV8
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=1S/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-/m1/s1
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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...

J Med Chem 59: 947-64 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01402
BindingDB Entry DOI: 10.7270/Q2FX7CBN
More data for this
Ligand-Target Pair
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)


Article DOI: 10.1016/j.bmc.2007.11.010
BindingDB Entry DOI: 10.7270/Q29K4C44
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)


Article DOI: 10.1021/jm021074j
BindingDB Entry DOI: 10.7270/Q2MG7Q7H
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)


Article DOI: 10.1016/j.bmcl.2010.07.095
BindingDB Entry DOI: 10.7270/Q2FQ9WV8
More data for this
Ligand-Target Pair
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)


Article DOI: 10.1016/j.bmcl.2007.10.028
BindingDB Entry DOI: 10.7270/Q24T6K64
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))		BDBM50199620
PNG
(CHEMBL3916846)
Show SMILES CCn1nc(cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O)-c1cccc(c1)-c1cccc(c1)C(=O)NCCN1CCNCC1
Show InChI InChI=1S/C31H32Cl2N8O3/c1-2-41-30(43)27(37-31(44)38-28-24(32)18-35-19-25(28)33)17-26(39-41)22-7-3-5-20(15-22)21-6-4-8-23(16-21)29(42)36-11-14-40-12-9-34-10-13-40/h3-8,15-19,34H,2,9-14H2,1H3,(H,36,42)(H2,35,37,38,44)
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n/an/a 2n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor (unknown origin)

J Med Chem 59: 10479-10497 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00829
BindingDB Entry DOI: 10.7270/Q21G0P75
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))		BDBM50199719
PNG
(CHEMBL3918173)
Show SMILES CCn1nc(cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O)-c1cccc(c1)-c1cccc(c1)C(=O)NCCC1CCCN1C
Show InChI InChI=1S/C32H33Cl2N7O3/c1-3-41-31(43)28(37-32(44)38-29-25(33)18-35-19-26(29)34)17-27(39-41)22-9-4-7-20(15-22)21-8-5-10-23(16-21)30(42)36-13-12-24-11-6-14-40(24)2/h4-5,7-10,15-19,24H,3,6,11-14H2,1-2H3,(H,36,42)(H2,35,37,38,44)
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n/an/a 2n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor (unknown origin)

J Med Chem 59: 10479-10497 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00829
BindingDB Entry DOI: 10.7270/Q21G0P75
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))		BDBM50199697
PNG
(CHEMBL3980193)
Show SMILES CCn1nc(cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O)-c1cccc(c1)-c1cccc(c1)C(=O)NCCN(C)C
Show InChI InChI=1S/C29H29Cl2N7O3/c1-4-38-28(40)25(34-29(41)35-26-22(30)16-32-17-23(26)31)15-24(36-38)20-9-5-7-18(13-20)19-8-6-10-21(14-19)27(39)33-11-12-37(2)3/h5-10,13-17H,4,11-12H2,1-3H3,(H,33,39)(H2,32,34,35,41)
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n/an/a 2n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor (unknown origin)

J Med Chem 59: 10479-10497 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00829
BindingDB Entry DOI: 10.7270/Q21G0P75
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...

J Med Chem 59: 947-64 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01402
BindingDB Entry DOI: 10.7270/Q2FX7CBN
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)


Article DOI: 10.1016/j.ejmech.2014.07.060
BindingDB Entry DOI: 10.7270/Q2BG2QNH
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)


Article DOI: 10.1016/j.bmcl.2007.10.028
BindingDB Entry DOI: 10.7270/Q24T6K64
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)


Article DOI: 10.1016/j.bmc.2007.11.010
BindingDB Entry DOI: 10.7270/Q29K4C44
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)


Article DOI: 10.1016/j.bmc.2007.11.010
BindingDB Entry DOI: 10.7270/Q29K4C44
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)


Article DOI: 10.1016/j.bmcl.2010.07.095
BindingDB Entry DOI: 10.7270/Q2FQ9WV8
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=1S/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?/m0/s1
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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...

J Med Chem 59: 947-64 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01402
BindingDB Entry DOI: 10.7270/Q2FX7CBN
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)


Article DOI: 10.1016/j.ejmech.2014.10.020
BindingDB Entry DOI: 10.7270/Q2KP83SC
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)


Article DOI: 10.1016/j.ejmech.2014.07.060
BindingDB Entry DOI: 10.7270/Q2BG2QNH
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)


Article DOI: 10.1016/j.bmcl.2010.07.095
BindingDB Entry DOI: 10.7270/Q2FQ9WV8
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)


Article DOI: 10.1016/j.bmcl.2007.10.028
BindingDB Entry DOI: 10.7270/Q24T6K64
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)


Article DOI: 10.1016/j.bmcl.2010.07.095
BindingDB Entry DOI: 10.7270/Q2FQ9WV8
More data for this
Ligand-Target Pair
Adenosine receptor A1/Alpha-2A adrenergic receptor


(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
Equilibrium dissociation constant for [3H]-DPCPX binding to Adenosine A1 receptor from DDT1 MF2 cell membranes

Bioorg Med Chem Lett 12: 3179-82 (2002)


Article DOI: 10.1016/s0960-894x(02)00639-x
BindingDB Entry DOI: 10.7270/Q24F1Q29
More data for this
Ligand-Target Pair
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)


Article DOI: 10.1016/j.ejmech.2014.07.060
BindingDB Entry DOI: 10.7270/Q2BG2QNH
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...

J Med Chem 59: 947-64 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01402
BindingDB Entry DOI: 10.7270/Q2FX7CBN
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



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells

Bioorg Med Chem 24: 1793-810 (2016)


Article DOI: 10.1016/j.bmc.2016.03.006
BindingDB Entry DOI: 10.7270/Q2J67JS7
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))		BDBM50199722
PNG
(CHEMBL3950249)
Show SMILES CCn1nc(cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O)-c1cccc(c1)-c1cccc(CC(O)=O)c1
Show InChI InChI=1S/C26H21Cl2N5O4/c1-2-33-25(36)22(30-26(37)31-24-19(27)13-29-14-20(24)28)12-21(32-33)18-8-4-7-17(11-18)16-6-3-5-15(9-16)10-23(34)35/h3-9,11-14H,2,10H2,1H3,(H,34,35)(H2,29,30,31,37)
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n/an/a 5n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor (unknown origin)

J Med Chem 59: 10479-10497 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00829
BindingDB Entry DOI: 10.7270/Q21G0P75
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



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human recombinant adenosine receptor A1 expressed in CHO cells measured after 60 mins by scintillation counting method

Bioorg Med Chem 25: 471-482 (2017)


Article DOI: 10.1016/j.bmc.2016.11.014
BindingDB Entry DOI: 10.7270/Q2CF9S3S
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))		BDBM50037975
PNG
(CHEMBL379204)
Show SMILES Cc1nc2c(c(nn(Cc3ccccc3)c2=O)C2CCCC2)c2cc(nn12)-c1ccccc1
Show InChI InChI=1S/C27H25N5O/c1-18-28-26-24(23-16-22(29-32(18)23)20-12-6-3-7-13-20)25(21-14-8-9-15-21)30-31(27(26)33)17-19-10-4-2-5-11-19/h2-7,10-13,16,21H,8-9,14-15,17H2,1H3
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n/an/a 5.10n/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)


Article DOI: 10.1016/j.ejmech.2014.10.020
BindingDB Entry DOI: 10.7270/Q2KP83SC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))		BDBM50327335
PNG
(5-methyl-2-(3-methyl-4-(quinoxalin-6-yl)-1-o-tolyl...)
Show SMILES Cc1nn(c(Nc2ccc(C)cc2C(O)=O)c1-c1ccc2nccnc2c1)-c1ccccc1C
Show InChI InChI=1S/C27H23N5O2/c1-16-8-10-21(20(14-16)27(33)34)30-26-25(19-9-11-22-23(15-19)29-13-12-28-22)18(3)31-32(26)24-7-5-4-6-17(24)2/h4-15,30H,1-3H3,(H,33,34)
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n/an/a 5.10n/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)


Article DOI: 10.1016/j.bmcl.2010.07.095
BindingDB Entry DOI: 10.7270/Q2FQ9WV8
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))		BDBM50225885
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]3CCSC3)ncnc12
Show InChI InChI=1S/C14H19N5O4S/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 5.30n/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)


Article DOI: 10.1016/j.bmcl.2007.10.028
BindingDB Entry DOI: 10.7270/Q24T6K64
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))		BDBM50199696
PNG
(CHEMBL3941513)
Show SMILES CCn1nc(cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O)-c1cccc(c1)-c1cccc(c1)C(=O)NCCN1CCCCC1
Show InChI InChI=1S/C32H33Cl2N7O3/c1-2-41-31(43)28(37-32(44)38-29-25(33)19-35-20-26(29)34)18-27(39-41)23-10-6-8-21(16-23)22-9-7-11-24(17-22)30(42)36-12-15-40-13-4-3-5-14-40/h6-11,16-20H,2-5,12-15H2,1H3,(H,36,42)(H2,35,37,38,44)
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n/an/a 6n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor (unknown origin)

J Med Chem 59: 10479-10497 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00829
BindingDB Entry DOI: 10.7270/Q21G0P75
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))		BDBM50149599
PNG
(CHEMBL3770310)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H]3CCC[C@H]3O)ncnc12
Show InChI InChI=1S/C17H24N6O5/c1-2-18-16(27)13-11(25)12(26)17(28-13)23-7-21-10-14(19-6-20-15(10)23)22-8-4-3-5-9(8)24/h6-9,11-13,17,24-26H,2-5H2,1H3,(H,18,27)(H,19,20,22)/t8-,9-,11+,12-,13+,17-/m1/s1
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n/an/a 6.20n/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...

J Med Chem 59: 947-64 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01402
BindingDB Entry DOI: 10.7270/Q2FX7CBN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))		BDBM50327339
PNG
(2-(1-(2-ethylphenyl)-3-methyl-4-(quinoxalin-6-yl)-...)
Show SMILES CCc1ccccc1-n1nc(C)c(c1Nc1ccc(OC)cc1C(O)=O)-c1ccc2nccnc2c1
Show InChI InChI=1S/C28H25N5O3/c1-4-18-7-5-6-8-25(18)33-27(31-22-12-10-20(36-3)16-21(22)28(34)35)26(17(2)32-33)19-9-11-23-24(15-19)30-14-13-29-23/h5-16,31H,4H2,1-3H3,(H,34,35)
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n/an/a 6.40n/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)


Article DOI: 10.1016/j.bmcl.2010.07.095
BindingDB Entry DOI: 10.7270/Q2FQ9WV8
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))		BDBM50375532
PNG
(CHEMBL262604)
Show SMILES O[C@@H]1[C@@H](CF)O[C@H]([C@@H]1O)n1cnc2c(N[C@H]3C[C@H]4CC[C@H]3C4)ncnc12
Show InChI InChI=1S/C17H22FN5O3/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 7n/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)


Article DOI: 10.1016/j.bmc.2007.11.010
BindingDB Entry DOI: 10.7270/Q29K4C44
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))		BDBM50327323
PNG
(2-(1-(2-chlorophenyl)-3-methyl-4-(quinoxalin-6-yl)...)
Show SMILES COc1ccc(Nc2c(c(C)nn2-c2ccccc2Cl)-c2ccc3nccnc3c2)c(c1)C(O)=O
Show InChI InChI=1S/C26H20ClN5O3/c1-15-24(16-7-9-21-22(13-16)29-12-11-28-21)25(32(31-15)23-6-4-3-5-19(23)27)30-20-10-8-17(35-2)14-18(20)26(33)34/h3-14,30H,1-2H3,(H,33,34)
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n/an/a 7.30n/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)


Article DOI: 10.1016/j.bmcl.2010.07.095
BindingDB Entry DOI: 10.7270/Q2FQ9WV8
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))		BDBM50327336
PNG
(2-(3-methyl-4-(quinoxalin-6-yl)-1-o-tolyl-1H-pyraz...)
Show SMILES Cc1nn(c(Nc2ccccc2C(O)=O)c1-c1ccc2nccnc2c1)-c1ccccc1C
Show InChI InChI=1S/C26H21N5O2/c1-16-7-3-6-10-23(16)31-25(29-20-9-5-4-8-19(20)26(32)33)24(17(2)30-31)18-11-12-21-22(15-18)28-14-13-27-21/h3-15,29H,1-2H3,(H,32,33)
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n/an/a 8n/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)


Article DOI: 10.1016/j.bmcl.2010.07.095
BindingDB Entry DOI: 10.7270/Q2FQ9WV8
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))		BDBM50039698
PNG
(8-(2-Chloro-ethylamino)-1,3-dipropyl-3,7-dihydro-p...)
Show SMILES CCCn1c2nc(NCCCl)[nH]c2c(=O)n(CCC)c1=O
Show InChI InChI=1S/C13H20ClN5O2/c1-3-7-18-10-9(16-12(17-10)15-6-5-14)11(20)19(8-4-2)13(18)21/h3-8H2,1-2H3,(H2,15,16,17)
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n/an/a 8n/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-CPX to the A1 adenosine receptor in DDT1 MF-2 (DDT) cells.

J Med Chem 37: 2704-12 (1994)


Article DOI: 10.1021/jm00043a010
BindingDB Entry DOI: 10.7270/Q24748X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))		BDBM50138530
PNG
((2R,3R,5R)-2-Hydroxymethyl-5-{6-[(R)-(tetrahydro-f...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H]3CCOC3)ncnc12
Show InChI InChI=1S/C14H19N5O5/c20-3-8-10(21)11(22)14(24-8)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-23-4-7/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 8.20n/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)


Article DOI: 10.1016/j.bmcl.2007.10.028
BindingDB Entry DOI: 10.7270/Q24T6K64
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))		BDBM50120222
PNG
(4-[5-(8-Cyclopentyl-2,6-dioxo-1-propyl-1,2,6,7-tet...)
Show SMILES CCCn1c(=O)n(CCCCC(=O)c2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1S/C24H29FN4O5S/c1-2-14-29-23(31)20-22(27-21(26-20)17-7-3-4-8-17)28(24(29)32)15-6-5-9-19(30)16-10-12-18(13-11-16)35(25,33)34/h10-13,17H,2-9,14-15H2,1H3,(H,26,27)
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n/an/a 8.70n/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

Bioorg Med Chem Lett 12: 3179-82 (2002)


Article DOI: 10.1016/s0960-894x(02)00639-x
BindingDB Entry DOI: 10.7270/Q24F1Q29
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))		BDBM50327340
PNG
(2-(4-(quinoxalin-6-yl)-1-o-tolyl-3-(trifluoromethy...)
Show SMILES Cc1ccccc1-n1nc(c(c1Nc1ccccc1C(O)=O)-c1ccc2nccnc2c1)C(F)(F)F
Show InChI InChI=1S/C26H18F3N5O2/c1-15-6-2-5-9-21(15)34-24(32-18-8-4-3-7-17(18)25(35)36)22(23(33-34)26(27,28)29)16-10-11-19-20(14-16)31-13-12-30-19/h2-14,32H,1H3,(H,35,36)
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n/an/a 9n/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)


Article DOI: 10.1016/j.bmcl.2010.07.095
BindingDB Entry DOI: 10.7270/Q2FQ9WV8
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))		BDBM50039695
PNG
(Bromo-acetic acid 3-(8-cyclopentyl-2,6-dioxo-1-pro...)
Show SMILES CCCN1C(=O)C2NC(NC2N(CCCOC(=O)CBr)C1=O)C1CCCC1
Show InChI InChI=1S/C18H29BrN4O4/c1-2-8-23-17(25)14-16(21-15(20-14)12-6-3-4-7-12)22(18(23)26)9-5-10-27-13(24)11-19/h12,14-16,20-21H,2-11H2,1H3
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n/an/a 9n/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-CPX to the A1 adenosine receptor in DDT1 MF-2 (DDT) cells.

J Med Chem 37: 2704-12 (1994)


Article DOI: 10.1021/jm00043a010
BindingDB Entry DOI: 10.7270/Q24748X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))		BDBM50225881
PNG
((1S,2R,4S)-2-[9-((2R,3R,4S,5R)-3,4-dihydroxy-5-hyd...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H]3C[C@@H]4CC[C@@H]3N4C(=O)OCc3ccccc3Br)ncnc12
Show InChI InChI=1S/C24H27BrN6O6/c25-14-4-2-1-3-12(14)9-36-24(35)31-13-5-6-16(31)15(7-13)29-21-18-22(27-10-26-21)30(11-28-18)23-20(34)19(33)17(8-32)37-23/h1-4,10-11,13,15-17,19-20,23,32-34H,5-9H2,(H,26,27,29)/t13-,15+,16-,17+,19+,20+,23+/m0/s1
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n/an/a 9n/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)


Article DOI: 10.1016/j.bmcl.2007.10.028
BindingDB Entry DOI: 10.7270/Q24T6K64
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))		BDBM50039676
PNG
(4-Fluorosulfonyl-benzoic acid 3-(8-cyclopentyl-2,6...)
Show SMILES CCCn1c(=O)n(CCCOC(=O)c2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1S/C23H27FN4O6S/c1-2-12-28-21(29)18-20(26-19(25-18)15-6-3-4-7-15)27(23(28)31)13-5-14-34-22(30)16-8-10-17(11-9-16)35(24,32)33/h8-11,15H,2-7,12-14H2,1H3,(H,25,26)
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n/an/a 10n/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-CPX to the A1 adenosine receptor in DDT1 MF-2 (DDT) cells.

J Med Chem 37: 2704-12 (1994)


Article DOI: 10.1021/jm00043a010
BindingDB Entry DOI: 10.7270/Q24748X6
More data for this
Ligand-Target Pair
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