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Compile Data Set for Download or QSAR

Found 278 hits of ec50 data for polymerid = 2129   
Target
(Institution)
LigandTarget
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 receptors; A1 & A2a


(Homo sapiens (human))
BDBM191818
PNG
(US9187428, 46)
Show SMILES CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(OS(=O)(=O)N(C)C)cc3)c2C#N)ccn1
Show InChI InChI=1S/C23H21N7O4S2/c1-27-22(31)19-10-14(8-9-28-19)13-35-23-18(12-25)20(17(11-24)21(26)29-23)15-4-6-16(7-5-15)34-36(32,33)30(2)3/h4-10H,13H2,1-3H3,(H2,26,29)(H,27,31)
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n/an/an/an/a 0.0400n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191826
PNG
(US9187428, 54)
Show SMILES CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(OCCN)cc3)c2C#N)ccn1
Show InChI InChI=1S/C23H21N7O2S/c1-28-22(31)19-10-14(6-8-29-19)13-33-23-18(12-26)20(17(11-25)21(27)30-23)15-2-4-16(5-3-15)32-9-7-24/h2-6,8,10H,7,9,13,24H2,1H3,(H2,27,30)(H,28,31)
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n/an/an/an/a 0.0400n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191778
PNG
(US9187428, 6)
Show SMILES CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc4OCCOc4c3)c2C#N)ccn1
Show InChI InChI=1S/C23H18N6O3S/c1-27-22(30)17-8-13(4-5-28-17)12-33-23-16(11-25)20(15(10-24)21(26)29-23)14-2-3-18-19(9-14)32-7-6-31-18/h2-5,8-9H,6-7,12H2,1H3,(H2,26,29)(H,27,30)
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n/an/an/an/a 0.0600n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191785
PNG
(US9187428, 13)
Show SMILES Nc1nc(SCc2ccnc(c2)C(=O)NC2CC2)c(C#N)c(-c2ccccc2)c1C#N
Show InChI InChI=1S/C23H18N6OS/c24-11-17-20(15-4-2-1-3-5-15)18(12-25)23(29-21(17)26)31-13-14-8-9-27-19(10-14)22(30)28-16-6-7-16/h1-5,8-10,16H,6-7,13H2,(H2,26,29)(H,28,30)
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n/an/an/an/a 0.0800n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191850
PNG
(US9187428, 78)
Show SMILES CNC(=O)c1cc(CSc2nc(NCCO)c(C#N)c(-c3ccc(OCCO)nc3)c2C#N)ccn1
Show InChI InChI=1S/C24H23N7O4S/c1-27-23(34)19-10-15(4-5-28-19)14-36-24-18(12-26)21(17(11-25)22(31-24)29-6-7-32)16-2-3-20(30-13-16)35-9-8-33/h2-5,10,13,32-33H,6-9,14H2,1H3,(H,27,34)(H,29,31)
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n/an/an/an/a 0.100n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(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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Article
PubMed
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)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191779
PNG
(US9187428, 7)
Show SMILES CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(OCC(C)(C)O)cc3)c2C#N)ccn1
Show InChI InChI=1S/C25H24N6O3S/c1-25(2,33)14-34-17-6-4-16(5-7-17)21-18(11-26)22(28)31-24(19(21)12-27)35-13-15-8-9-30-20(10-15)23(32)29-3/h4-10,33H,13-14H2,1-3H3,(H2,28,31)(H,29,32)
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n/an/an/an/a 0.100n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(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/an/an/a 0.190n/an/an/an/a


TBA

Assay Description
Compound was evaluated for the Adenosine A1 receptor agonist potency.


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191798
PNG
(US9187428, 26)
Show SMILES CCOc1ccc(cc1)-c1c(C#N)c(N)nc(SCc2ccnc(c2)C(=O)NC)c1C#N
Show InChI InChI=1S/C23H20N6O2S/c1-3-31-16-6-4-15(5-7-16)20-17(11-24)21(26)29-23(18(20)12-25)32-13-14-8-9-28-19(10-14)22(30)27-2/h4-10H,3,13H2,1-2H3,(H2,26,29)(H,27,30)
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n/an/an/an/a 0.200n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191866
PNG
(US9187428, 94)
Show SMILES CNC(=O)c1cccc(CSc2nc(N3CC[C@@H](O)C3)c(C#N)c(-c3ccc(OCCO)cc3)c2C#N)c1
Show InChI InChI=1/C28H27N5O4S/c1-31-27(36)20-4-2-3-18(13-20)17-38-28-24(15-30)25(19-5-7-22(8-6-19)37-12-11-34)23(14-29)26(32-28)33-10-9-21(35)16-33/h2-8,13,21,34-35H,9-12,16-17H2,1H3,(H,31,36)/t21-/s2
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n/an/an/an/a 0.200n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191775
PNG
(US9187428, 3)
Show SMILES CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(OC)cc3)c2C#N)ccn1
Show InChI InChI=1S/C22H18N6O2S/c1-26-21(29)18-9-13(7-8-27-18)12-31-22-17(11-24)19(16(10-23)20(25)28-22)14-3-5-15(30-2)6-4-14/h3-9H,12H2,1-2H3,(H2,25,28)(H,26,29)
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n/an/an/an/a 0.200n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191847
PNG
(US9187428, 75)
Show SMILES CNC(=O)c1cc(CSc2nc(N(C)CCO)c(C#N)c(-c3ccccc3)c2C#N)ccn1
Show InChI InChI=1S/C24H22N6O2S/c1-27-23(32)20-12-16(8-9-28-20)15-33-24-19(14-26)21(17-6-4-3-5-7-17)18(13-25)22(29-24)30(2)10-11-31/h3-9,12,31H,10-11,15H2,1-2H3,(H,27,32)
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n/an/an/an/a 0.200n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191855
PNG
(US9187428, 83)
Show SMILES CNC(=O)c1cc(CSc2nc(NC[C@H](O)CO)c(C#N)c(-c3ccccc3)c2C#N)ccn1
Show InChI InChI=1/C24H22N6O3S/c1-27-23(33)20-9-15(7-8-28-20)14-34-24-19(11-26)21(16-5-3-2-4-6-16)18(10-25)22(30-24)29-12-17(32)13-31/h2-9,17,31-32H,12-14H2,1H3,(H,27,33)(H,29,30)/t17-/s2
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n/an/an/an/a 0.200n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191854
PNG
(US9187428, 82)
Show SMILES CNC(=O)c1cc(CSc2nc(N3CC[C@@H](O)C3)c(C#N)c(-c3ccc4OCCOc4c3)c2C#N)ccn1
Show InChI InChI=1/C27H24N6O4S/c1-30-26(35)21-10-16(4-6-31-21)15-38-27-20(13-29)24(17-2-3-22-23(11-17)37-9-8-36-22)19(12-28)25(32-27)33-7-5-18(34)14-33/h2-4,6,10-11,18,34H,5,7-9,14-15H2,1H3,(H,30,35)/t18-/s2
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n/an/an/an/a 0.200n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191842
PNG
(US9187428, 70)
Show SMILES CNC(=O)c1cc(CSc2nc(N3CC(O)C3)c(C#N)c(-c3ccccc3)c2C#N)ccn1
Show InChI InChI=1S/C24H20N6O2S/c1-27-23(32)20-9-15(7-8-28-20)14-33-24-19(11-26)21(16-5-3-2-4-6-16)18(10-25)22(29-24)30-12-17(31)13-30/h2-9,17,31H,12-14H2,1H3,(H,27,32)
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n/an/an/an/a 0.200n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191823
PNG
(US9187428, 51)
Show SMILES CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3cc(F)cc(F)c3)c2C#N)ccn1
Show InChI InChI=1S/C21H14F2N6OS/c1-27-20(30)17-4-11(2-3-28-17)10-31-21-16(9-25)18(15(8-24)19(26)29-21)12-5-13(22)7-14(23)6-12/h2-7H,10H2,1H3,(H2,26,29)(H,27,30)
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n/an/an/an/a 0.200n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191873
PNG
(US9187428, 101)
Show SMILES NCCNC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3ccccc3)c2C#N)c1
Show InChI InChI=1S/C23H20N6OS/c24-9-10-28-22(30)17-8-4-5-15(11-17)14-31-23-19(13-26)20(16-6-2-1-3-7-16)18(12-25)21(27)29-23/h1-8,11H,9-10,14,24H2,(H2,27,29)(H,28,30)
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n/an/an/an/a 0.200n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191799
PNG
(US9187428, 27)
Show SMILES CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(F)c(OC)c3)c2C#N)ccn1
Show InChI InChI=1S/C22H17FN6O2S/c1-27-21(30)17-7-12(5-6-28-17)11-32-22-15(10-25)19(14(9-24)20(26)29-22)13-3-4-16(23)18(8-13)31-2/h3-8H,11H2,1-2H3,(H2,26,29)(H,27,30)
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n/an/an/an/a 0.300n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191870
PNG
(US9187428, 98)
Show SMILES CCNC(=O)c1cccc(CSc2nc(N3CCCC3)c(C#N)c(-c3ccc(OCCO)cc3)c2C#N)c1
Show InChI InChI=1S/C29H29N5O3S/c1-2-32-28(36)22-7-5-6-20(16-22)19-38-29-25(18-31)26(21-8-10-23(11-9-21)37-15-14-35)24(17-30)27(33-29)34-12-3-4-13-34/h5-11,16,35H,2-4,12-15,19H2,1H3,(H,32,36)
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n/an/an/an/a 0.300n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191834
PNG
(US9187428, 62)
Show SMILES CNC(=O)c1cccc(c1)C(C)Sc1nc(N)c(C#N)c(-c2ccc(OCCO)cc2)c1C#N
Show InChI InChI=1/C25H23N5O3S/c1-15(17-4-3-5-18(12-17)24(32)29-2)34-25-21(14-27)22(20(13-26)23(28)30-25)16-6-8-19(9-7-16)33-11-10-31/h3-9,12,15,31H,10-11H2,1-2H3,(H2,28,30)(H,29,32)
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n/an/an/an/a 0.300n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191776
PNG
(US9187428, 4 | US9187428, 53)
Show SMILES CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(F)c(F)c3)c2C#N)ccn1
Show InChI InChI=1S/C21H14F2N6OS/c1-27-20(30)17-6-11(4-5-28-17)10-31-21-14(9-25)18(13(8-24)19(26)29-21)12-2-3-15(22)16(23)7-12/h2-7H,10H2,1H3,(H2,26,29)(H,27,30)
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n/an/an/an/a 0.300n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191776
PNG
(US9187428, 4 | US9187428, 53)
Show SMILES CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(F)c(F)c3)c2C#N)ccn1
Show InChI InChI=1S/C21H14F2N6OS/c1-27-20(30)17-6-11(4-5-28-17)10-31-21-14(9-25)18(13(8-24)19(26)29-21)12-2-3-15(22)16(23)7-12/h2-7H,10H2,1H3,(H2,26,29)(H,27,30)
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n/an/an/an/a 0.300n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191774
PNG
(US9187428, 2)
Show SMILES CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(F)cc3)c2C#N)ccn1
Show InChI InChI=1S/C21H15FN6OS/c1-26-20(29)17-8-12(6-7-27-17)11-30-21-16(10-24)18(15(9-23)19(25)28-21)13-2-4-14(22)5-3-13/h2-8H,11H2,1H3,(H2,25,28)(H,26,29)
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n/an/an/an/a 0.300n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191821
PNG
(US9187428, 49)
Show SMILES CCCOc1cccc(c1)-c1c(C#N)c(N)nc(SCc2ccnc(c2)C(=O)NC)c1C#N
Show InChI InChI=1S/C24H22N6O2S/c1-3-9-32-17-6-4-5-16(11-17)21-18(12-25)22(27)30-24(19(21)13-26)33-14-15-7-8-29-20(10-15)23(31)28-2/h4-8,10-11H,3,9,14H2,1-2H3,(H2,27,30)(H,28,31)
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n/an/an/an/a 0.300n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191805
PNG
(US9187428, 33)
Show SMILES NC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3ccccc3)c2C#N)c1
Show InChI InChI=1S/C21H15N5OS/c22-10-16-18(14-6-2-1-3-7-14)17(11-23)21(26-19(16)24)28-12-13-5-4-8-15(9-13)20(25)27/h1-9H,12H2,(H2,24,26)(H2,25,27)
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n/an/an/an/a 0.300n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191802
PNG
(US9187428, 30)
Show SMILES CNC(=O)c1cc(CSc2ncc(C#N)c(-c3ccc(OCCO)cc3)c2C#N)ccn1
Show InChI InChI=1S/C23H19N5O3S/c1-26-22(30)20-10-15(6-7-27-20)14-32-23-19(12-25)21(17(11-24)13-28-23)16-2-4-18(5-3-16)31-9-8-29/h2-7,10,13,29H,8-9,14H2,1H3,(H,26,30)
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n/an/an/an/a 0.400n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191832
PNG
(US9187428, 60)
Show SMILES CC(Sc1nc(N)c(C#N)c(-c2ccc(OCCO)cc2)c1C#N)c1cccc(c1)C(N)=O
Show InChI InChI=1/C24H21N5O3S/c1-14(16-3-2-4-17(11-16)23(28)31)33-24-20(13-26)21(19(12-25)22(27)29-24)15-5-7-18(8-6-15)32-10-9-30/h2-8,11,14,30H,9-10H2,1H3,(H2,27,29)(H2,28,31)
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n/an/an/an/a 0.400n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191840
PNG
(US9187428, 68)
Show SMILES Nc1nc(OCc2ccnc(c2)C(=O)NC2CC2)c(C#N)c(-c2ccccc2)c1C#N
Show InChI InChI=1S/C23H18N6O2/c24-11-17-20(15-4-2-1-3-5-15)18(12-25)23(29-21(17)26)31-13-14-8-9-27-19(10-14)22(30)28-16-6-7-16/h1-5,8-10,16H,6-7,13H2,(H2,26,29)(H,28,30)
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n/an/an/an/a 0.400n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191827
PNG
(US9187428, 55)
Show SMILES CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(OCCNC(=O)[C@H](C)N)cc3)c2C#N)ccn1
Show InChI InChI=1/C26H26N8O3S/c1-15(29)24(35)33-9-10-37-18-5-3-17(4-6-18)22-19(12-27)23(30)34-26(20(22)13-28)38-14-16-7-8-32-21(11-16)25(36)31-2/h3-8,11,15H,9-10,14,29H2,1-2H3,(H2,30,34)(H,31,36)(H,33,35)/t15-/s2
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n/an/an/an/a 0.400n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191856
PNG
(US9187428, 84)
Show SMILES CNC(=O)c1cc(CSc2nc(NCCO)c(C#N)c(-c3ccc(OC)cc3)c2C#N)ccn1
Show InChI InChI=1S/C24H22N6O3S/c1-27-23(32)20-11-15(7-8-28-20)14-34-24-19(13-26)21(16-3-5-17(33-2)6-4-16)18(12-25)22(30-24)29-9-10-31/h3-8,11,31H,9-10,14H2,1-2H3,(H,27,32)(H,29,30)
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n/an/an/an/a 0.400n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191816
PNG
(US9187428, 44)
Show SMILES CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(OC)cc3OC)c2C#N)ccn1
Show InChI InChI=1S/C23H20N6O3S/c1-27-22(30)18-8-13(6-7-28-18)12-33-23-17(11-25)20(16(10-24)21(26)29-23)15-5-4-14(31-2)9-19(15)32-3/h4-9H,12H2,1-3H3,(H2,26,29)(H,27,30)
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n/an/an/an/a 0.400n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191804
PNG
(US9187428, 32)
Show SMILES CNC(=O)c1cc(CSc2ncc(C#N)c(-c3ccccc3)c2C#N)ccn1
Show InChI InChI=1S/C21H15N5OS/c1-24-20(27)18-9-14(7-8-25-18)13-28-21-17(11-23)19(16(10-22)12-26-21)15-5-3-2-4-6-15/h2-9,12H,13H2,1H3,(H,24,27)
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n/an/an/an/a 0.400n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191800
PNG
(US9187428, 28)
Show SMILES CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(NC)cc3)c2C#N)ccn1
Show InChI InChI=1S/C22H19N7OS/c1-26-15-5-3-14(4-6-15)19-16(10-23)20(25)29-22(17(19)11-24)31-12-13-7-8-28-18(9-13)21(30)27-2/h3-9,26H,12H2,1-2H3,(H2,25,29)(H,27,30)
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n/an/an/an/a 0.400n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191868
PNG
(US9187428, 96)
Show SMILES Nc1nc(SCc2cccc(c2)C(=O)NC[C@@H](O)CO)c(C#N)c(-c2ccc(F)cc2)c1C#N
Show InChI InChI=1/C24H20FN5O3S/c25-17-6-4-15(5-7-17)21-19(9-26)22(28)30-24(20(21)10-27)34-13-14-2-1-3-16(8-14)23(33)29-11-18(32)12-31/h1-8,18,31-32H,11-13H2,(H2,28,30)(H,29,33)/t18-/s2
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n/an/an/an/a 0.400n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191844
PNG
(US9187428, 72)
Show SMILES CNC(=O)c1cc(CSc2nc(N3CC(O)C3)c(C#N)c(-c3ccc(OC)cc3)c2C#N)ccn1
Show InChI InChI=1S/C25H22N6O3S/c1-28-24(33)21-9-15(7-8-29-21)14-35-25-20(11-27)22(16-3-5-18(34-2)6-4-16)19(10-26)23(30-25)31-12-17(32)13-31/h3-9,17,32H,12-14H2,1-2H3,(H,28,33)
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n/an/an/an/a 0.5n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191810
PNG
(US9187428, 38)
Show SMILES CS(=O)(=O)Nc1cccc(CSc2nc(N)c(C#N)c(-c3ccc(F)c(F)c3)c2C#N)c1
Show InChI InChI=1S/C21H15F2N5O2S2/c1-32(29,30)28-14-4-2-3-12(7-14)11-31-21-16(10-25)19(15(9-24)20(26)27-21)13-5-6-17(22)18(23)8-13/h2-8,28H,11H2,1H3,(H2,26,27)
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Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191801
PNG
(US9187428, 29)
Show SMILES CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3cccc(OCCO)c3)c2C#N)ccn1
Show InChI InChI=1S/C23H20N6O3S/c1-27-22(31)19-9-14(5-6-28-19)13-33-23-18(12-25)20(17(11-24)21(26)29-23)15-3-2-4-16(10-15)32-8-7-30/h2-6,9-10,30H,7-8,13H2,1H3,(H2,26,29)(H,27,31)
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n/an/an/an/a 0.5n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191822
PNG
(US9187428, 50)
Show SMILES CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(F)c(c3)C(F)(F)F)c2C#N)ccn1
Show InChI InChI=1S/C22H14F4N6OS/c1-30-20(33)17-6-11(4-5-31-17)10-34-21-14(9-28)18(13(8-27)19(29)32-21)12-2-3-16(23)15(7-12)22(24,25)26/h2-7H,10H2,1H3,(H2,29,32)(H,30,33)
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Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191857
PNG
(US9187428, 85)
Show SMILES O=C(NC1CC1)c1cc(CSc2nc(N3CCCC3)c(C#N)c(-c3ccccc3)c2C#N)ccn1
Show InChI InChI=1S/C27H24N6OS/c28-15-21-24(19-6-2-1-3-7-19)22(16-29)27(32-25(21)33-12-4-5-13-33)35-17-18-10-11-30-23(14-18)26(34)31-20-8-9-20/h1-3,6-7,10-11,14,20H,4-5,8-9,12-13,17H2,(H,31,34)
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Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191859
PNG
(US9187428, 87)
Show SMILES CNC(=O)c1cc(CSc2nc(NCC(O)C(F)(F)F)c(C#N)c(-c3ccccc3)c2C#N)ccn1
Show InChI InChI=1/C24H19F3N6O2S/c1-30-22(35)18-9-14(7-8-31-18)13-36-23-17(11-29)20(15-5-3-2-4-6-15)16(10-28)21(33-23)32-12-19(34)24(25,26)27/h2-9,19,34H,12-13H2,1H3,(H,30,35)(H,32,33)
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n/an/an/an/a 0.600n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191860
PNG
(US9187428, 88)
Show SMILES CNC(=O)c1cc(CSc2nc(NCCO)c(C#N)c(-c3ccccn3)c2C#N)ccn1
Show InChI InChI=1S/C22H19N7O2S/c1-25-21(31)18-10-14(5-7-27-18)13-32-22-16(12-24)19(17-4-2-3-6-26-17)15(11-23)20(29-22)28-8-9-30/h2-7,10,30H,8-9,13H2,1H3,(H,25,31)(H,28,29)
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n/an/an/an/a 0.700n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191809
PNG
(US9187428, 37)
Show SMILES CS(=O)(=O)Nc1cccc(CSc2nc(N)c(C#N)c(-c3ccc(F)cc3)c2C#N)c1
Show InChI InChI=1S/C21H16FN5O2S2/c1-31(28,29)27-16-4-2-3-13(9-16)12-30-21-18(11-24)19(17(10-23)20(25)26-21)14-5-7-15(22)8-6-14/h2-9,27H,12H2,1H3,(H2,25,26)
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US Patent
n/an/an/an/a 0.700n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191787
PNG
(US9187428, 15)
Show SMILES OC(=O)c1cccc(CSc2ncc(C#N)c(-c3ccccc3)c2C#N)c1
Show InChI InChI=1S/C21H13N3O2S/c22-10-17-12-24-20(18(11-23)19(17)15-6-2-1-3-7-15)27-13-14-5-4-8-16(9-14)21(25)26/h1-9,12H,13H2,(H,25,26)
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US Patent
n/an/an/an/a 0.800n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM50450457
PNG
(CHEMBL2364570)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@H]3CC4CC3C3OC43)ncnc12
Show InChI InChI=1S/C17H21N5O5/c23-3-9-11(24)12(25)17(26-9)22-5-20-10-15(18-4-19-16(10)22)21-8-2-6-1-7(8)14-13(6)27-14/h4-9,11-14,17,23-25H,1-3H2,(H,18,19,21)/t6?,7?,8-,9+,11+,12+,13?,14?,17+/m0/s1
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Article
n/an/an/an/a 0.810n/an/an/an/a


TBA

Assay Description
Compound was evaluated for the Adenosine A1 receptor agonist potency.


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191865
PNG
(US9187428, 93)
Show SMILES CNC(=O)c1cc(COc2nc(N3CC(O)C3)c(C#N)c(-c3ccccc3)c2C#N)ccn1
Show InChI InChI=1S/C24H20N6O3/c1-27-23(32)20-9-15(7-8-28-20)14-33-24-19(11-26)21(16-5-3-2-4-6-16)18(10-25)22(29-24)30-12-17(31)13-30/h2-9,17,31H,12-14H2,1H3,(H,27,32)
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US Patent
n/an/an/an/a 0.900n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191793
PNG
(US9187428, 21)
Show SMILES CNC(=O)c1cc(COc2nc(N)c(C#N)c(-c3ccc(F)cc3)c2C#N)ccn1
Show InChI InChI=1S/C21H15FN6O2/c1-26-20(29)17-8-12(6-7-27-17)11-30-21-16(10-24)18(15(9-23)19(25)28-21)13-2-4-14(22)5-3-13/h2-8H,11H2,1H3,(H2,25,28)(H,26,29)
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US Patent
n/an/an/an/a 0.900n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM191871
PNG
(US9187428, 99)
Show SMILES NC(=O)c1cccc(CSc2nc(NC[C@@H](O)CO)c(C#N)c(-c3ccccc3)c2C#N)c1
Show InChI InChI=1/C24H21N5O3S/c25-10-19-21(16-6-2-1-3-7-16)20(11-26)24(29-23(19)28-12-18(31)13-30)33-14-15-5-4-8-17(9-15)22(27)32/h1-9,18,30-31H,12-14H2,(H2,27,32)(H,28,29)/t18-/s2
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US Patent
n/an/an/an/a 0.900n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(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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PubMed
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)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM50451006
PNG
(CHEMBL2112185)
Show SMILES OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n1cnc2c(NC3CC4CC3[C@@H]3O[C@H]43)ncnc12
Show InChI InChI=1S/C17H21N5O5/c23-3-9-11(24)12(25)17(26-9)22-5-20-10-15(18-4-19-16(10)22)21-8-2-6-1-7(8)14-13(6)27-14/h4-9,11-14,17,23-25H,1-3H2,(H,18,19,21)/t6?,7?,8?,9-,11-,12-,13+,14-,17-/m0/s1
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n/an/an/an/a 1n/an/an/an/a



Deakin University

Curated by ChEMBL


Assay Description
Adenosine receptor agonistic activity against isoproterenol (1 uM) stimulated cAMP accumulation in DDT MF-2 cells


Bioorg Med Chem Lett 9: 933-6 (1999)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(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 1.10n/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A1 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay


Eur J Med Chem 101: 681-91 (2015)

More data for this
Ligand-Target Pair
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