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15 similar compounds to monomer 50372561

Compile data set for download or QSAR
Wt: 368.4
BDBM21211
Wt: 460.5
BDBM50237082
Wt: 474.5
BDBM50237083
Wt: 516.5
BDBM50237093
Wt: 502.5
BDBM50237095
Wt: 417.4
BDBM50372560
Wt: 444.5
BDBM50372562
Wt: 430.5
BDBM50372563
Wt: 480.5
BDBM50372564
Wt: 431.4
BDBM50372565
Wt: 435.4
BDBM50372566
Wt: 423.4
BDBM50372567
Wt: 423.4
BDBM50372568
Wt: 447.4
BDBM50372569
Wt: 447.4
BDBM50372570

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 26 hits for monomerid = 21211,50237082,50237083,50237093,50237095,50372560,50372562,50372563,50372564,50372565,50372566,50372567,50372568,50372569,50372570   
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 A2


(Homo sapiens (Human))
BDBM50372562
PNG
(CHEMBL255739)
Show SMILES CN(C)Cc1ccc(CC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)cc1
Show InChI InChI=1S/C25H28N6O2/c1-16-12-17(2)31(29-16)23-14-22(27-25(28-23)21-11-6-18(3)33-21)26-24(32)13-19-7-9-20(10-8-19)15-30(4)5/h6-12,14H,13,15H2,1-5H3,(H,26,27,28,32)
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0.200n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50237082
PNG
(CHEMBL404863 | N-(6-(3,5-dimethyl-1H-pyrazol-1-yl)...)
Show SMILES CN(C)Cc1ccc(OCC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)cc1
Show InChI InChI=1S/C25H28N6O3/c1-16-12-17(2)31(29-16)23-13-22(27-25(28-23)21-11-6-18(3)34-21)26-24(32)15-33-20-9-7-19(8-10-20)14-30(4)5/h6-13H,14-15H2,1-5H3,(H,26,27,28,32)
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0.300n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1778-83 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.032
BindingDB Entry DOI: 10.7270/Q2VD6Z62
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50237083
PNG
(CHEMBL256124 | N-(6-(3,5-dimethyl-1H-pyrazol-1-yl)...)
Show SMILES CCN(C)Cc1cccc(OCC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)c1
Show InChI InChI=1S/C26H30N6O3/c1-6-31(5)15-20-8-7-9-21(13-20)34-16-25(33)27-23-14-24(32-18(3)12-17(2)30-32)29-26(28-23)22-11-10-19(4)35-22/h7-14H,6,15-16H2,1-5H3,(H,27,28,29,33)
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0.300n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at adenosine A2A receptor


Bioorg Med Chem Lett 18: 1778-83 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.032
BindingDB Entry DOI: 10.7270/Q2VD6Z62
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50237083
PNG
(CHEMBL256124 | N-(6-(3,5-dimethyl-1H-pyrazol-1-yl)...)
Show SMILES CCN(C)Cc1cccc(OCC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)c1
Show InChI InChI=1S/C26H30N6O3/c1-6-31(5)15-20-8-7-9-21(13-20)34-16-25(33)27-23-14-24(32-18(3)12-17(2)30-32)29-26(28-23)22-11-10-19(4)35-22/h7-14H,6,15-16H2,1-5H3,(H,27,28,29,33)
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0.300n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1778-83 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.032
BindingDB Entry DOI: 10.7270/Q2VD6Z62
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50237095
PNG
(CHEMBL256125 | N-(6-(3,5-dimethyl-1H-pyrazol-1-yl)...)
Show SMILES Cc1cc(C)n(n1)-c1cc(NC(=O)COc2cccc(CN3CCOCC3)c2)nc(n1)-c1ccc(C)o1
Show InChI InChI=1S/C27H30N6O4/c1-18-13-19(2)33(31-18)25-15-24(29-27(30-25)23-8-7-20(3)37-23)28-26(34)17-36-22-6-4-5-21(14-22)16-32-9-11-35-12-10-32/h4-8,13-15H,9-12,16-17H2,1-3H3,(H,28,29,30,34)
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1.20n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1778-83 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.032
BindingDB Entry DOI: 10.7270/Q2VD6Z62
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50372563
PNG
(CHEMBL402398)
Show SMILES CN(C)c1ccc(CC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)cc1
Show InChI InChI=1S/C24H26N6O2/c1-15-12-16(2)30(28-15)22-14-21(26-24(27-22)20-11-6-17(3)32-20)25-23(31)13-18-7-9-19(10-8-18)29(4)5/h6-12,14H,13H2,1-5H3,(H,25,26,27,31)
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2n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50372570
PNG
(CHEMBL404193)
Show SMILES COc1ccc(CC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)cc1OC
Show InChI InChI=1S/C24H25N5O4/c1-14-10-15(2)29(28-14)22-13-21(26-24(27-22)19-8-6-16(3)33-19)25-23(30)12-17-7-9-18(31-4)20(11-17)32-5/h6-11,13H,12H2,1-5H3,(H,25,26,27,30)
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2n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50372569
PNG
(CHEMBL257670)
Show SMILES COc1cc(CC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)cc(OC)c1
Show InChI InChI=1S/C24H25N5O4/c1-14-8-15(2)29(28-14)22-13-21(26-24(27-22)20-7-6-16(3)33-20)25-23(30)11-17-9-18(31-4)12-19(10-17)32-5/h6-10,12-13H,11H2,1-5H3,(H,25,26,27,30)
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2n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM21211
PNG
(N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfur...)
Show SMILES CN(C)CCC(=O)Nc1cc(nc(n1)-c1ccc(C)o1)-n1nc(C)cc1C
Show InChI InChI=1S/C19H24N6O2/c1-12-10-13(2)25(23-12)17-11-16(20-18(26)8-9-24(4)5)21-19(22-17)15-7-6-14(3)27-15/h6-7,10-11H,8-9H2,1-5H3,(H,20,21,22,26)
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2.10 -11.7n/an/an/an/an/a7.422



Neuroscience



Assay Description
The membranes prepared from Flp-In HEK cells transfected with adenosine receptors were used in binding assays. Nonspecific binding was determined in ...


J Med Chem 51: 1730-9 (2008)


Article DOI: 10.1021/jm701187w
BindingDB Entry DOI: 10.7270/Q2RF5S9C
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50237093
PNG
(CHEMBL256546 | N-(6-(3,5-dimethyl-1H-pyrazol-1-yl)...)
Show SMILES Cc1cc(C)n(n1)-c1cc(NC(=O)COc2cccc(CCN3CCOCC3)c2)nc(n1)-c1ccc(C)o1
Show InChI InChI=1S/C28H32N6O4/c1-19-15-20(2)34(32-19)26-17-25(30-28(31-26)24-8-7-21(3)38-24)29-27(35)18-37-23-6-4-5-22(16-23)9-10-33-11-13-36-14-12-33/h4-8,15-17H,9-14,18H2,1-3H3,(H,29,30,31,35)
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2.30n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1778-83 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.032
BindingDB Entry DOI: 10.7270/Q2VD6Z62
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50372565
PNG
(CHEMBL401865)
Show SMILES COc1ccc(CC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)cc1C
Show InChI InChI=1S/C24H25N5O3/c1-14-10-18(7-9-19(14)31-5)12-23(30)25-21-13-22(29-16(3)11-15(2)28-29)27-24(26-21)20-8-6-17(4)32-20/h6-11,13H,12H2,1-5H3,(H,25,26,27,30)
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3n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50372566
PNG
(CHEMBL270880)
Show SMILES COc1ccc(CC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)cc1F
Show InChI InChI=1S/C23H22FN5O3/c1-13-9-14(2)29(28-13)21-12-20(26-23(27-21)19-7-5-15(3)32-19)25-22(30)11-16-6-8-18(31-4)17(24)10-16/h5-10,12H,11H2,1-4H3,(H,25,26,27,30)
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3n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50372560
PNG
(CHEMBL428072)
Show SMILES COc1ccc(CC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)cc1
Show InChI InChI=1S/C23H23N5O3/c1-14-11-15(2)28(27-14)21-13-20(25-23(26-21)19-10-5-16(3)31-19)24-22(29)12-17-6-8-18(30-4)9-7-17/h5-11,13H,12H2,1-4H3,(H,24,25,26,29)
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4n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50372567
PNG
(CHEMBL255569)
Show SMILES Cc1cc(C)n(n1)-c1cc(NC(=O)Cc2ccc(F)c(F)c2)nc(n1)-c1ccc(C)o1
Show InChI InChI=1S/C22H19F2N5O2/c1-12-8-13(2)29(28-12)20-11-19(26-22(27-20)18-7-4-14(3)31-18)25-21(30)10-15-5-6-16(23)17(24)9-15/h4-9,11H,10H2,1-3H3,(H,25,26,27,30)
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5n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50372568
PNG
(CHEMBL271055)
Show SMILES Cc1cc(C)n(n1)-c1cc(NC(=O)Cc2cc(F)cc(F)c2)nc(n1)-c1ccc(C)o1
Show InChI InChI=1S/C22H19F2N5O2/c1-12-6-13(2)29(28-12)20-11-19(26-22(27-20)18-5-4-14(3)31-18)25-21(30)9-15-7-16(23)10-17(24)8-15/h4-8,10-11H,9H2,1-3H3,(H,25,26,27,30)
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5n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50372564
PNG
(CHEMBL257417)
Show SMILES Cc1cc(C)n(n1)-c1cc(NC(=O)Cc2ccc(NS(C)(=O)=O)cc2)nc(n1)-c1ccc(C)o1
Show InChI InChI=1S/C23H24N6O4S/c1-14-11-15(2)29(27-14)21-13-20(25-23(26-21)19-10-5-16(3)33-19)24-22(30)12-17-6-8-18(9-7-17)28-34(4,31)32/h5-11,13,28H,12H2,1-4H3,(H,24,25,26,30)
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5n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM21211
PNG
(N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfur...)
Show SMILES CN(C)CCC(=O)Nc1cc(nc(n1)-c1ccc(C)o1)-n1nc(C)cc1C
Show InChI InChI=1S/C19H24N6O2/c1-12-10-13(2)25(23-12)17-11-16(20-18(26)8-9-24(4)5)21-19(22-17)15-7-6-14(3)27-15/h6-7,10-11H,8-9H2,1-5H3,(H,20,21,22,26)
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43n/an/an/an/an/an/an/an/a



Neuroscience



Assay Description
The membranes prepared from Flp-In HEK cells transfected with adenosine receptors were used in binding assays. Nonspecific binding was determined in ...


J Med Chem 51: 1730-9 (2008)


Article DOI: 10.1021/jm701187w
BindingDB Entry DOI: 10.7270/Q2RF5S9C
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50237083
PNG
(CHEMBL256124 | N-(6-(3,5-dimethyl-1H-pyrazol-1-yl)...)
Show SMILES CCN(C)Cc1cccc(OCC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)c1
Show InChI InChI=1S/C26H30N6O3/c1-6-31(5)15-20-8-7-9-21(13-20)34-16-25(33)27-23-14-24(32-18(3)12-17(2)30-32)29-26(28-23)22-11-10-19(4)35-22/h7-14H,6,15-16H2,1-5H3,(H,27,28,29,33)
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68n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1778-83 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.032
BindingDB Entry DOI: 10.7270/Q2VD6Z62
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50237082
PNG
(CHEMBL404863 | N-(6-(3,5-dimethyl-1H-pyrazol-1-yl)...)
Show SMILES CN(C)Cc1ccc(OCC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)cc1
Show InChI InChI=1S/C25H28N6O3/c1-16-12-17(2)31(29-16)23-13-22(27-25(28-23)21-11-6-18(3)34-21)26-24(32)15-33-20-9-7-19(8-10-20)14-30(4)5/h6-13H,14-15H2,1-5H3,(H,26,27,28,32)
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120n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1778-83 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.032
BindingDB Entry DOI: 10.7270/Q2VD6Z62
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM21211
PNG
(N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfur...)
Show SMILES CN(C)CCC(=O)Nc1cc(nc(n1)-c1ccc(C)o1)-n1nc(C)cc1C
Show InChI InChI=1S/C19H24N6O2/c1-12-10-13(2)25(23-12)17-11-16(20-18(26)8-9-24(4)5)21-19(22-17)15-7-6-14(3)27-15/h6-7,10-11H,8-9H2,1-5H3,(H,20,21,22,26)
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210n/an/an/an/an/an/an/an/a



Neuroscience



Assay Description
The membranes prepared from Flp-In HEK cells transfected with adenosine receptors were used in binding assays. Nonspecific binding was determined in ...


J Med Chem 51: 1730-9 (2008)


Article DOI: 10.1021/jm701187w
BindingDB Entry DOI: 10.7270/Q2RF5S9C
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50237093
PNG
(CHEMBL256546 | N-(6-(3,5-dimethyl-1H-pyrazol-1-yl)...)
Show SMILES Cc1cc(C)n(n1)-c1cc(NC(=O)COc2cccc(CCN3CCOCC3)c2)nc(n1)-c1ccc(C)o1
Show InChI InChI=1S/C28H32N6O4/c1-19-15-20(2)34(32-19)26-17-25(30-28(31-26)24-8-7-21(3)38-24)29-27(35)18-37-23-6-4-5-22(16-23)9-10-33-11-13-36-14-12-33/h4-8,15-17H,9-14,18H2,1-3H3,(H,29,30,31,35)
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540n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1778-83 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.032
BindingDB Entry DOI: 10.7270/Q2VD6Z62
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50237095
PNG
(CHEMBL256125 | N-(6-(3,5-dimethyl-1H-pyrazol-1-yl)...)
Show SMILES Cc1cc(C)n(n1)-c1cc(NC(=O)COc2cccc(CN3CCOCC3)c2)nc(n1)-c1ccc(C)o1
Show InChI InChI=1S/C27H30N6O4/c1-18-13-19(2)33(31-18)25-15-24(29-27(30-25)23-8-7-20(3)37-23)28-26(34)17-36-22-6-4-5-21(14-22)16-32-9-11-35-12-10-32/h4-8,13-15H,9-12,16-17H2,1-3H3,(H,28,29,30,34)
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600n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1778-83 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.032
BindingDB Entry DOI: 10.7270/Q2VD6Z62
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM21211
PNG
(N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfur...)
Show SMILES CN(C)CCC(=O)Nc1cc(nc(n1)-c1ccc(C)o1)-n1nc(C)cc1C
Show InChI InChI=1S/C19H24N6O2/c1-12-10-13(2)25(23-12)17-11-16(20-18(26)8-9-24(4)5)21-19(22-17)15-7-6-14(3)27-15/h6-7,10-11H,8-9H2,1-5H3,(H,20,21,22,26)
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n/an/a 650n/an/an/an/an/an/a



Neuroscience



Assay Description
A preclinical assay was used to determine whether drug candidates inhibit hERG by examining their ability to block the potassium tail currents in HEK...


J Med Chem 51: 1730-9 (2008)


Article DOI: 10.1021/jm701187w
BindingDB Entry DOI: 10.7270/Q2RF5S9C
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50372569
PNG
(CHEMBL257670)
Show SMILES COc1cc(CC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)cc(OC)c1
Show InChI InChI=1S/C24H25N5O4/c1-14-8-15(2)29(28-14)22-13-21(26-24(27-22)20-7-6-16(3)33-20)25-23(30)11-17-9-18(31-4)12-19(10-17)32-5/h6-10,12-13H,11H2,1-5H3,(H,25,26,27,30)
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n/an/a>5.00E+3n/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50372569
PNG
(CHEMBL257670)
Show SMILES COc1cc(CC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)cc(OC)c1
Show InChI InChI=1S/C24H25N5O4/c1-14-8-15(2)29(28-14)22-13-21(26-24(27-22)20-7-6-16(3)33-20)25-23(30)11-17-9-18(31-4)12-19(10-17)32-5/h6-10,12-13H,11H2,1-5H3,(H,25,26,27,30)
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n/an/a>3.00E+3n/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK cells assessed as effect on electric current by patch clamp assay


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50372569
PNG
(CHEMBL257670)
Show SMILES COc1cc(CC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)cc(OC)c1
Show InChI InChI=1S/C24H25N5O4/c1-14-8-15(2)29(28-14)22-13-21(26-24(27-22)20-7-6-16(3)33-20)25-23(30)11-17-9-18(31-4)12-19(10-17)32-5/h6-10,12-13H,11H2,1-5H3,(H,25,26,27,30)
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n/an/a>5.00E+3n/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair