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Compile Data Set for Download or QSAR

Found 67 hits Enz. Inhib. hit(s) with all data for entry = 50028555   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50200841
PNG
(CHEMBL220360 | MK-0364 | MK-0634 | N-((2S,3S)-4-(4...)
Show SMILES C[C@H](NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[C@@H](Cc1ccc(Cl)cc1)c1cccc(c1)C#N |r|
Show InChI InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at cannabinoid CB1 receptor (unknown origin)


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259222
PNG
(2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)...)
Show SMILES CC(C)(C)c1nc(-c2ccc(F)cc2)c2cc(-c3ccc(Cl)cc3)c(nc2n1)-c1ccccc1Cl
Show InChI InChI=1S/C29H22Cl2FN3/c1-29(2,3)28-34-25(18-10-14-20(32)15-11-18)23-16-22(17-8-12-19(30)13-9-17)26(33-27(23)35-28)21-6-4-5-7-24(21)31/h4-16H,1-3H3
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n/an/a 0.630n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259391
PNG
(4-(5-tert-butyl-9-(4-chlorophenyl)-3-oxo-2,3-dihyd...)
Show SMILES CC(C)(C)c1nc2nc(-c3ccc(cc3Cl)C#N)c(cc2c2n[nH]c(=O)n12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C25H18Cl2N6O/c1-25(2,3)23-30-21-18(22-31-32-24(34)33(22)23)11-17(14-5-7-15(26)8-6-14)20(29-21)16-9-4-13(12-28)10-19(16)27/h4-11H,1-3H3,(H,32,34)
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259492
PNG
(5-tert-butyl-8-(2-chlorophenyl)-9-(4-(trifluoromet...)
Show SMILES CC(C)(C)c1nc2nc(-c3ccccc3Cl)c(cc2c2n[nH]c(=O)n12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C25H19ClF3N5O/c1-24(2,3)22-31-20-17(21-32-33-23(35)34(21)22)12-16(13-8-10-14(11-9-13)25(27,28)29)19(30-20)15-6-4-5-7-18(15)26/h4-12H,1-3H3,(H,33,35)
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n/an/a 1.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259337
PNG
(3-((7-(2-chlorophenyl)-6-(4-chlorophenyl)-2-isopro...)
Show SMILES CC(C)c1nc(OCc2ncon2)c2cc(-c3ccc(Cl)cc3)c(nc2n1)-c1ccccc1Cl
Show InChI InChI=1S/C25H19Cl2N5O2/c1-14(2)23-30-24-19(25(31-23)33-12-21-28-13-34-32-21)11-18(15-7-9-16(26)10-8-15)22(29-24)17-5-3-4-6-20(17)27/h3-11,13-14H,12H2,1-2H3
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n/an/a 1.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259339
PNG
(5-tert-butyl-8-(2-chlorophenyl)-9-(4-chlorophenyl)...)
Show SMILES CC(C)(C)c1nc2nc(-c3ccccc3Cl)c(cc2c2n[nH]c(=O)n12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C24H19Cl2N5O/c1-24(2,3)22-28-20-17(21-29-30-23(32)31(21)22)12-16(13-8-10-14(25)11-9-13)19(27-20)15-6-4-5-7-18(15)26/h4-12H,1-3H3,(H,30,32)
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n/an/a 1.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259223
PNG
(2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)...)
Show SMILES CC(C)(C)c1nc(N2CCNCC2)c2cc(-c3ccc(Cl)cc3)c(nc2n1)-c1ccccc1Cl
Show InChI InChI=1S/C27H27Cl2N5/c1-27(2,3)26-32-24-21(25(33-26)34-14-12-30-13-15-34)16-20(17-8-10-18(28)11-9-17)23(31-24)19-6-4-5-7-22(19)29/h4-11,16,30H,12-15H2,1-3H3
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n/an/a 1.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259224
PNG
(2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)...)
Show SMILES CCN(CC)c1nc(nc2nc(-c3ccccc3Cl)c(cc12)-c1ccc(Cl)cc1)C(C)(C)C
Show InChI InChI=1S/C27H28Cl2N4/c1-6-33(7-2)25-21-16-20(17-12-14-18(28)15-13-17)23(19-10-8-9-11-22(19)29)30-24(21)31-26(32-25)27(3,4)5/h8-16H,6-7H2,1-5H3
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n/an/a 2.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259225
PNG
(CHEMBL513648 | N,2-di-tert-butyl-7-(2-chlorophenyl...)
Show SMILES CC(C)(C)Nc1nc(nc2nc(-c3ccccc3Cl)c(cc12)-c1ccc(Cl)cc1)C(C)(C)C
Show InChI InChI=1S/C27H28Cl2N4/c1-26(2,3)25-31-23-20(24(32-25)33-27(4,5)6)15-19(16-11-13-17(28)14-12-16)22(30-23)18-9-7-8-10-21(18)29/h7-15H,1-6H3,(H,30,31,32,33)
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n/an/a 2.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259491
PNG
(5-tert-butyl-8-(2-chlorophenyl)-9-(4-methoxyphenyl...)
Show SMILES COc1ccc(cc1)-c1cc2c3n[nH]c(=O)n3c(nc2nc1-c1ccccc1Cl)C(C)(C)C
Show InChI InChI=1S/C25H22ClN5O2/c1-25(2,3)23-28-21-18(22-29-30-24(32)31(22)23)13-17(14-9-11-15(33-4)12-10-14)20(27-21)16-7-5-6-8-19(16)26/h5-13H,1-4H3,(H,30,32)
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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259392
PNG
(2-(5-tert-butyl-9-(4-chlorophenyl)-3-oxo-2,3-dihyd...)
Show SMILES CC(C)(C)c1nc2nc(-c3ccccc3C#N)c(cc2c2n[nH]c(=O)n12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C25H19ClN6O/c1-25(2,3)23-29-21-19(22-30-31-24(33)32(22)23)12-18(14-8-10-16(26)11-9-14)20(28-21)17-7-5-4-6-15(17)13-27/h4-12H,1-3H3,(H,31,33)
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n/an/a 3.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50204174
PNG
(5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-(3,4-d...)
Show SMILES Fc1ccc(Oc2nc(-c3ccc(Cl)cc3Cl)c(cc2C#N)-c2ccc(Cl)cc2)cc1F
Show InChI InChI=1S/C24H11Cl3F2N2O/c25-15-3-1-13(2-4-15)19-9-14(12-30)24(32-17-6-8-21(28)22(29)11-17)31-23(19)18-7-5-16(26)10-20(18)27/h1-11H
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n/an/a 3.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at cannabinoid CB1 receptor (unknown origin)


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259269
PNG
(2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)...)
Show SMILES CC(C)Nc1nc(nc2nc(-c3ccccc3Cl)c(cc12)-c1ccc(Cl)cc1)C(C)(C)C
Show InChI InChI=1S/C26H26Cl2N4/c1-15(2)29-23-20-14-19(16-10-12-17(27)13-11-16)22(18-8-6-7-9-21(18)28)30-24(20)32-25(31-23)26(3,4)5/h6-15H,1-5H3,(H,29,30,31,32)
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n/an/a 4.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259390
PNG
(4-(5-tert-butyl-8-(2-chlorophenyl)-3-oxo-2,3-dihyd...)
Show SMILES CC(C)(C)c1nc2nc(-c3ccccc3Cl)c(cc2c2n[nH]c(=O)n12)-c1ccc(cc1)C#N
Show InChI InChI=1S/C25H19ClN6O/c1-25(2,3)23-29-21-18(22-30-31-24(33)32(22)23)12-17(15-10-8-14(13-27)9-11-15)20(28-21)16-6-4-5-7-19(16)26/h4-12H,1-3H3,(H,31,33)
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n/an/a 5.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259140
PNG
(2-tert-butyl-6-(4-chlorophenyl)-7-(2,4-dichlorophe...)
Show SMILES CC(C)(C)c1nc2nc(-c3ccc(Cl)cc3Cl)c(cc2c(=O)[nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H18Cl3N3O/c1-23(2,3)22-28-20-17(21(30)29-22)11-16(12-4-6-13(24)7-5-12)19(27-20)15-9-8-14(25)10-18(15)26/h4-11H,1-3H3,(H,27,28,29,30)
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n/an/a 6n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259139
PNG
(2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)...)
Show SMILES CC(C)(C)c1nc2nc(-c3ccccc3Cl)c(cc2c(=O)[nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H19Cl2N3O/c1-23(2,3)22-27-20-17(21(29)28-22)12-16(13-8-10-14(24)11-9-13)19(26-20)15-6-4-5-7-18(15)25/h4-12H,1-3H3,(H,26,27,28,29)
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n/an/a 7.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50176435
PNG
(CHEMBL204232 | N-(3-acetyl-6-(4-chlorophenyl)-7-(2...)
Show SMILES CC(=O)Nc1c(C(C)=O)c(=O)n(C)c2nc(-c3ccc(Cl)cc3Cl)c(cc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C25H18Cl3N3O3/c1-12(32)21-23(29-13(2)33)19-11-18(14-4-6-15(26)7-5-14)22(30-24(19)31(3)25(21)34)17-9-8-16(27)10-20(17)28/h4-11H,1-3H3,(H,29,33)
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n/an/a 7.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at cannabinoid CB1 receptor (unknown origin)


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259271
PNG
(2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)...)
Show SMILES COc1nc(nc2nc(-c3ccccc3Cl)c(cc12)-c1ccc(Cl)cc1)C(C)(C)C
Show InChI InChI=1S/C24H21Cl2N3O/c1-24(2,3)23-28-21-18(22(29-23)30-4)13-17(14-9-11-15(25)12-10-14)20(27-21)16-7-5-6-8-19(16)26/h5-13H,1-4H3
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n/an/a 7.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259574
PNG
(5-tert-butyl-8-(2-chlorophenyl)-9-(4-chlorophenyl)...)
Show SMILES CC(C)(C)c1nc2nc(-c3ccccc3Cl)c(cc2c2nncn12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C24H19Cl2N5/c1-24(2,3)23-29-21-18(22-30-27-13-31(22)23)12-17(14-8-10-15(25)11-9-14)20(28-21)16-6-4-5-7-19(16)26/h4-13H,1-3H3
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259272
PNG
(2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)...)
Show SMILES CN(C)c1nc(nc2nc(-c3ccccc3Cl)c(cc12)-c1ccc(Cl)cc1)C(C)(C)C
Show InChI InChI=1S/C25H24Cl2N4/c1-25(2,3)24-29-22-19(23(30-24)31(4)5)14-18(15-10-12-16(26)13-11-15)21(28-22)17-8-6-7-9-20(17)27/h6-14H,1-5H3
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n/an/a 8.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259336
PNG
(3-(2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophen...)
Show SMILES CC(C)(C)c1nc(NCC(F)(F)CO)c2cc(-c3ccc(Cl)cc3)c(nc2n1)-c1ccccc1Cl
Show InChI InChI=1S/C26H24Cl2F2N4O/c1-25(2,3)24-33-22(31-13-26(29,30)14-35)19-12-18(15-8-10-16(27)11-9-15)21(32-23(19)34-24)17-6-4-5-7-20(17)28/h4-12,35H,13-14H2,1-3H3,(H,31,32,33,34)
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n/an/a 9.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259493
PNG
(9-(4-acetylphenyl)-5-tert-butyl-8-(2-chlorophenyl)...)
Show SMILES CC(=O)c1ccc(cc1)-c1cc2c3n[nH]c(=O)n3c(nc2nc1-c1ccccc1Cl)C(C)(C)C
Show InChI InChI=1S/C26H22ClN5O2/c1-14(33)15-9-11-16(12-10-15)18-13-19-22(28-21(18)17-7-5-6-8-20(17)27)29-24(26(2,3)4)32-23(19)30-31-25(32)34/h5-13H,1-4H3,(H,31,34)
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259182
PNG
(2-tert-butyl-6-(4-chlorophenyl)-7-(2,4-dichlorophe...)
Show SMILES CC(C)(C)c1nc(N)c2cc(-c3ccc(Cl)cc3)c(nc2n1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C23H19Cl3N4/c1-23(2,3)22-29-20(27)17-11-16(12-4-6-13(24)7-5-12)19(28-21(17)30-22)15-9-8-14(25)10-18(15)26/h4-11H,1-3H3,(H2,27,28,29,30)
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259184
PNG
(7-(2-chlorophenyl)-2,6-bis(4-chlorophenyl)pyrido[2...)
Show SMILES Nc1nc(nc2nc(-c3ccccc3Cl)c(cc12)-c1ccc(Cl)cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C25H15Cl3N4/c26-16-9-5-14(6-10-16)19-13-20-23(29)31-24(15-7-11-17(27)12-8-15)32-25(20)30-22(19)18-3-1-2-4-21(18)28/h1-13H,(H2,29,30,31,32)
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259494
PNG
(5-tert-butyl-8-(2-chlorophenyl)-9-(4-(dimethylamin...)
Show SMILES CN(C)c1ccc(cc1)-c1cc2c3n[nH]c(=O)n3c(nc2nc1-c1ccccc1Cl)C(C)(C)C
Show InChI InChI=1S/C26H25ClN6O/c1-26(2,3)24-29-22-19(23-30-31-25(34)33(23)24)14-18(15-10-12-16(13-11-15)32(4)5)21(28-22)17-8-6-7-9-20(17)27/h6-14H,1-5H3,(H,31,34)
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n/an/a 28n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259389
PNG
(5-tert-butyl-8-(2-chlorophenyl)-9-(3-chlorophenyl)...)
Show SMILES CC(C)(C)c1nc2nc(-c3ccccc3Cl)c(cc2c2n[nH]c(=O)n12)-c1cccc(Cl)c1
Show InChI InChI=1S/C24H19Cl2N5O/c1-24(2,3)22-28-20-17(21-29-30-23(32)31(21)22)12-16(13-7-6-8-14(25)11-13)19(27-20)15-9-4-5-10-18(15)26/h4-12H,1-3H3,(H,30,32)
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n/an/a 34n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259181
PNG
(2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)...)
Show SMILES CC(C)(C)c1nc(N)c2cc(-c3ccc(Cl)cc3)c(nc2n1)-c1ccccc1Cl
Show InChI InChI=1S/C23H20Cl2N4/c1-23(2,3)22-28-20(26)17-12-16(13-8-10-14(24)11-9-13)19(27-21(17)29-22)15-6-4-5-7-18(15)25/h4-12H,1-3H3,(H2,26,27,28,29)
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n/an/a 40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259183
PNG
(7-(2-chlorophenyl)-2,6-bis(4-chlorophenyl)pyrido[2...)
Show SMILES Clc1ccc(cc1)-c1cc2c(nc([nH]c2=O)-c2ccc(Cl)cc2)nc1-c1ccccc1Cl
Show InChI InChI=1S/C25H14Cl3N3O/c26-16-9-5-14(6-10-16)19-13-20-24(29-22(19)18-3-1-2-4-21(18)28)30-23(31-25(20)32)15-7-11-17(27)12-8-15/h1-13H,(H,29,30,31,32)
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n/an/a 59n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259338
PNG
(3-((1,2,4-oxadiazol-3-yl)methyl)-7-(2-chlorophenyl...)
Show SMILES CC(C)c1nc2nc(-c3ccccc3Cl)c(cc2c(=O)n1Cc1ncon1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C25H19Cl2N5O2/c1-14(2)24-30-23-19(25(33)32(24)12-21-28-13-34-31-21)11-18(15-7-9-16(26)10-8-15)22(29-23)17-5-3-4-6-20(17)27/h3-11,13-14H,12H2,1-2H3
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n/an/a 82n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259544
PNG
(3-(5-tert-butyl-8-(2-chlorophenyl)-3-oxo-2,3-dihyd...)
Show SMILES CC(C)(C)c1nc2nc(-c3ccccc3Cl)c(cc2c2n[nH]c(=O)n12)-c1cnccc1C#N
Show InChI InChI=1S/C24H18ClN7O/c1-24(2,3)22-29-20-16(21-30-31-23(33)32(21)22)10-15(17-12-27-9-8-13(17)11-26)19(28-20)14-6-4-5-7-18(14)25/h4-10,12H,1-3H3,(H,31,33)
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n/an/a 100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259094
PNG
(7-(2-chlorophenyl)-6-(4-chlorophenyl)-2-isopropylp...)
Show SMILES CC(C)c1nc2nc(-c3ccccc3Cl)c(cc2c(=O)[nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C22H17Cl2N3O/c1-12(2)20-26-21-17(22(28)27-20)11-16(13-7-9-14(23)10-8-13)19(25-21)15-5-3-4-6-18(15)24/h3-12H,1-2H3,(H,25,26,27,28)
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n/an/a 130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259270
PNG
(7-(2-chlorophenyl)-6-(4-chlorophenyl)-N,N-diethyl-...)
Show SMILES CCN(CC)C(=O)c1nc(NC(C)C)c2cc(-c3ccc(Cl)cc3)c(nc2n1)-c1ccccc1Cl
Show InChI InChI=1S/C27H27Cl2N5O/c1-5-34(6-2)27(35)26-32-24(30-16(3)4)21-15-20(17-11-13-18(28)14-12-17)23(31-25(21)33-26)19-9-7-8-10-22(19)29/h7-16H,5-6H2,1-4H3,(H,30,31,32,33)
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n/an/a 150n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259136
PNG
(7-(2-chlorophenyl)-6-(4-chlorophenyl)-2-isopropylp...)
Show SMILES CC(C)c1nc(N)c2cc(-c3ccc(Cl)cc3)c(nc2n1)-c1ccccc1Cl
Show InChI InChI=1S/C22H18Cl2N4/c1-12(2)21-27-20(25)17-11-16(13-7-9-14(23)10-8-13)19(26-22(17)28-21)15-5-3-4-6-18(15)24/h3-12H,1-2H3,(H2,25,26,27,28)
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n/an/a 190n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50259494
PNG
(5-tert-butyl-8-(2-chlorophenyl)-9-(4-(dimethylamin...)
Show SMILES CN(C)c1ccc(cc1)-c1cc2c3n[nH]c(=O)n3c(nc2nc1-c1ccccc1Cl)C(C)(C)C
Show InChI InChI=1S/C26H25ClN6O/c1-26(2,3)24-29-22-19(23-30-31-25(34)33(23)24)14-18(15-10-12-16(13-11-15)32(4)5)21(28-22)17-8-6-7-9-20(17)27/h6-14H,1-5H3,(H,31,34)
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n/an/a 770n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human cannabinoid CB2R expressed in CHO cells


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50259491
PNG
(5-tert-butyl-8-(2-chlorophenyl)-9-(4-methoxyphenyl...)
Show SMILES COc1ccc(cc1)-c1cc2c3n[nH]c(=O)n3c(nc2nc1-c1ccccc1Cl)C(C)(C)C
Show InChI InChI=1S/C25H22ClN5O2/c1-25(2,3)23-28-21-18(22-29-30-24(32)31(22)23)13-17(14-9-11-15(33-4)12-10-14)20(27-21)16-7-5-6-8-19(16)26/h5-13H,1-4H3,(H,30,32)
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n/an/a 891n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human cannabinoid CB2R expressed in CHO cells


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50259138
PNG
(7-(2-chlorophenyl)-6-(4-chlorophenyl)-2-methylpyri...)
Show SMILES Cc1nc(N)c2cc(-c3ccc(Cl)cc3)c(nc2n1)-c1ccccc1Cl
Show InChI InChI=1S/C20H14Cl2N4/c1-11-24-19(23)16-10-15(12-6-8-13(21)9-7-12)18(26-20(16)25-11)14-4-2-3-5-17(14)22/h2-10H,1H3,(H2,23,24,25,26)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human cannabinoid CB2R expressed in CHO cells


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259138
PNG
(7-(2-chlorophenyl)-6-(4-chlorophenyl)-2-methylpyri...)
Show SMILES Cc1nc(N)c2cc(-c3ccc(Cl)cc3)c(nc2n1)-c1ccccc1Cl
Show InChI InChI=1S/C20H14Cl2N4/c1-11-24-19(23)16-10-15(12-6-8-13(21)9-7-12)18(26-20(16)25-11)14-4-2-3-5-17(14)22/h2-10H,1H3,(H2,23,24,25,26)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50259272
PNG
(2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)...)
Show SMILES CN(C)c1nc(nc2nc(-c3ccccc3Cl)c(cc12)-c1ccc(Cl)cc1)C(C)(C)C
Show InChI InChI=1S/C25H24Cl2N4/c1-25(2,3)24-29-22-19(23(30-24)31(4)5)14-18(15-10-12-16(26)13-11-15)21(28-22)17-8-6-7-9-20(17)27/h6-14H,1-5H3
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n/an/a 1.80E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human cannabinoid CB2R expressed in CHO cells


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50259223
PNG
(2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)...)
Show SMILES CC(C)(C)c1nc(N2CCNCC2)c2cc(-c3ccc(Cl)cc3)c(nc2n1)-c1ccccc1Cl
Show InChI InChI=1S/C27H27Cl2N5/c1-27(2,3)26-32-24-21(25(33-26)34-14-12-30-13-15-34)16-20(17-8-10-18(28)11-9-17)23(31-24)19-6-4-5-7-22(19)29/h4-11,16,30H,12-15H2,1-3H3
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n/an/a 1.80E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human cannabinoid CB2R expressed in CHO cells


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50259136
PNG
(7-(2-chlorophenyl)-6-(4-chlorophenyl)-2-isopropylp...)
Show SMILES CC(C)c1nc(N)c2cc(-c3ccc(Cl)cc3)c(nc2n1)-c1ccccc1Cl
Show InChI InChI=1S/C22H18Cl2N4/c1-12(2)21-27-20(25)17-11-16(13-7-9-14(23)10-8-13)19(26-22(17)28-21)15-5-3-4-6-18(15)24/h3-12H,1-2H3,(H2,25,26,27,28)
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n/an/a>2.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human cannabinoid CB2R expressed in CHO cells


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50259183
PNG
(7-(2-chlorophenyl)-2,6-bis(4-chlorophenyl)pyrido[2...)
Show SMILES Clc1ccc(cc1)-c1cc2c(nc([nH]c2=O)-c2ccc(Cl)cc2)nc1-c1ccccc1Cl
Show InChI InChI=1S/C25H14Cl3N3O/c26-16-9-5-14(6-10-16)19-13-20-24(29-22(19)18-3-1-2-4-21(18)28)30-23(31-25(20)32)15-7-11-17(27)12-8-15/h1-13H,(H,29,30,31,32)
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n/an/a>2.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human cannabinoid CB2R expressed in CHO cells


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50259184
PNG
(7-(2-chlorophenyl)-2,6-bis(4-chlorophenyl)pyrido[2...)
Show SMILES Nc1nc(nc2nc(-c3ccccc3Cl)c(cc12)-c1ccc(Cl)cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C25H15Cl3N4/c26-16-9-5-14(6-10-16)19-13-20-23(29)31-24(15-7-11-17(27)12-8-15)32-25(20)30-22(19)18-3-1-2-4-21(18)28/h1-13H,(H2,29,30,31,32)
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n/an/a>2.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human cannabinoid CB2R expressed in CHO cells


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50259225
PNG
(CHEMBL513648 | N,2-di-tert-butyl-7-(2-chlorophenyl...)
Show SMILES CC(C)(C)Nc1nc(nc2nc(-c3ccccc3Cl)c(cc12)-c1ccc(Cl)cc1)C(C)(C)C
Show InChI InChI=1S/C27H28Cl2N4/c1-26(2,3)25-31-23-20(24(32-25)33-27(4,5)6)15-19(16-11-13-17(28)14-12-16)22(30-23)18-9-7-8-10-21(18)29/h7-15H,1-6H3,(H,30,31,32,33)
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n/an/a>2.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human cannabinoid CB2R expressed in CHO cells


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50259336
PNG
(3-(2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophen...)
Show SMILES CC(C)(C)c1nc(NCC(F)(F)CO)c2cc(-c3ccc(Cl)cc3)c(nc2n1)-c1ccccc1Cl
Show InChI InChI=1S/C26H24Cl2F2N4O/c1-25(2,3)24-33-22(31-13-26(29,30)14-35)19-12-18(15-8-10-16(27)11-9-15)21(32-23(19)34-24)17-6-4-5-7-20(17)28/h4-12,35H,13-14H2,1-3H3,(H,31,32,33,34)
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n/an/a>2.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human cannabinoid CB2R expressed in CHO cells


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50259269
PNG
(2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)...)
Show SMILES CC(C)Nc1nc(nc2nc(-c3ccccc3Cl)c(cc12)-c1ccc(Cl)cc1)C(C)(C)C
Show InChI InChI=1S/C26H26Cl2N4/c1-15(2)29-23-20-14-19(16-10-12-17(27)13-11-16)22(18-8-6-7-9-21(18)28)30-24(20)32-25(31-23)26(3,4)5/h6-15H,1-5H3,(H,29,30,31,32)
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n/an/a>2.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human cannabinoid CB2R expressed in CHO cells


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50259137
PNG
(7-(2-chlorophenyl)-6-(4-chlorophenyl)-2-methylpyri...)
Show SMILES Cc1nc2nc(-c3ccccc3Cl)c(cc2c(=O)[nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C20H13Cl2N3O/c1-11-23-19-16(20(26)24-11)10-15(12-6-8-13(21)9-7-12)18(25-19)14-4-2-3-5-17(14)22/h2-10H,1H3,(H,23,24,25,26)
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n/an/a>2.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human cannabinoid CB2R expressed in CHO cells


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50259392
PNG
(2-(5-tert-butyl-9-(4-chlorophenyl)-3-oxo-2,3-dihyd...)
Show SMILES CC(C)(C)c1nc2nc(-c3ccccc3C#N)c(cc2c2n[nH]c(=O)n12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C25H19ClN6O/c1-25(2,3)23-29-21-19(22-30-31-24(33)32(22)23)12-18(14-8-10-16(26)11-9-14)20(28-21)17-7-5-4-6-15(17)13-27/h4-12H,1-3H3,(H,31,33)
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n/an/a 2.40E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human cannabinoid CB2R expressed in CHO cells


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259137
PNG
(7-(2-chlorophenyl)-6-(4-chlorophenyl)-2-methylpyri...)
Show SMILES Cc1nc2nc(-c3ccccc3Cl)c(cc2c(=O)[nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C20H13Cl2N3O/c1-11-23-19-16(20(26)24-11)10-15(12-6-8-13(21)9-7-12)18(25-19)14-4-2-3-5-17(14)22/h2-10H,1H3,(H,23,24,25,26)
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n/an/a 2.50E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50259389
PNG
(5-tert-butyl-8-(2-chlorophenyl)-9-(3-chlorophenyl)...)
Show SMILES CC(C)(C)c1nc2nc(-c3ccccc3Cl)c(cc2c2n[nH]c(=O)n12)-c1cccc(Cl)c1
Show InChI InChI=1S/C24H19Cl2N5O/c1-24(2,3)22-28-20-17(21-29-30-23(32)31(21)22)12-16(13-7-6-8-14(25)11-13)19(27-20)15-9-4-5-10-18(15)26/h4-12H,1-3H3,(H,30,32)
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n/an/a 2.70E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human cannabinoid CB2R expressed in CHO cells


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50259224
PNG
(2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)...)
Show SMILES CCN(CC)c1nc(nc2nc(-c3ccccc3Cl)c(cc12)-c1ccc(Cl)cc1)C(C)(C)C
Show InChI InChI=1S/C27H28Cl2N4/c1-6-33(7-2)25-21-16-20(17-12-14-18(28)15-13-17)23(19-10-8-9-11-22(19)29)30-24(21)31-26(32-25)27(3,4)5/h8-16H,6-7H2,1-5H3
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n/an/a 2.70E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human cannabinoid CB2R expressed in CHO cells


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair
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