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Compile Data Set for Download or QSAR

Found 7302 hits Enz. Inhib. hit(s) with Target = 'Cannabinoid receptor' AND taxid = 9606   
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
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50176988
PNG
(8-Chloro-1-(2,4-dichloro-phenyl)-1,3a,4,5,6,10b-he...)
Show SMILES Clc1ccc(c(Cl)c1)-n1nc(C(=O)NN2CCCCC2)c2CCCc3cc(Cl)ccc3-c12
Show InChI InChI=1S/C24H23Cl3N4O/c25-16-7-9-18-15(13-16)5-4-6-19-22(24(32)29-30-11-2-1-3-12-30)28-31(23(18)19)21-10-8-17(26)14-20(21)27/h7-10,13-14H,1-6,11-12H2,(H,29,32)
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PubMed
0.000350n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity to CB1 receptor (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50388901
PNG
(CHEMBL2063237)
Show SMILES CC(C)C(=O)N[C@@H]1CCCOc2c1nn(c2-c1ccc(Cl)cc1)-c1ccccc1Cl
Show InChI InChI=1S/C23H23Cl2N3O2/c1-14(2)23(29)26-18-7-5-13-30-22-20(18)27-28(19-8-4-3-6-17(19)25)21(22)15-9-11-16(24)12-10-15/h3-4,6,8-12,14,18H,5,7,13H2,1-2H3,(H,26,29)/t18-/m1/s1
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0.0300n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced [35S]GTPgammaS binding incubated for 1...


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50388885
PNG
(CHEMBL2063238)
Show SMILES CC(C)C(=O)N[C@H]1CCCOc2c1nn(c2-c1ccc(Cl)cc1)-c1ccccc1Cl
Show InChI InChI=1S/C23H23Cl2N3O2/c1-14(2)23(29)26-18-7-5-13-30-22-20(18)27-28(19-8-4-3-6-17(19)25)21(22)15-9-11-16(24)12-10-15/h3-4,6,8-12,14,18H,5,7,13H2,1-2H3,(H,26,29)/t18-/m0/s1
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0.0400n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced [35S]GTPgammaS binding incubated for 1...


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50388902
PNG
(CHEMBL2063239)
Show SMILES Clc1ccc(cc1)-c1c2OCCCC(NC(=O)C3CCCCC3)c2nn1-c1ccccc1Cl
Show InChI InChI=1S/C26H27Cl2N3O2/c27-19-14-12-17(13-15-19)24-25-23(30-31(24)22-11-5-4-9-20(22)28)21(10-6-16-33-25)29-26(32)18-7-2-1-3-8-18/h4-5,9,11-15,18,21H,1-3,6-8,10,16H2,(H,29,32)
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0.0500n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced [35S]GTPgammaS binding incubated for 1...


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50067499
PNG
((6aR,10aR)-3(1,1-dimethylheptyl)-9-hydroxymethyl)-...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(CO)=CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/m1/s1
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0.0600n/an/an/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Binding affinity to CB1 receptor


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50388887
PNG
(CHEMBL2063240)
Show SMILES Clc1ccc(cc1)-c1c2OCCCC(NC(=O)C3CCOCC3)c2nn1-c1ccccc1Cl
Show InChI InChI=1S/C25H25Cl2N3O3/c26-18-9-7-16(8-10-18)23-24-22(29-30(23)21-6-2-1-4-19(21)27)20(5-3-13-33-24)28-25(31)17-11-14-32-15-12-17/h1-2,4,6-10,17,20H,3,5,11-15H2,(H,28,31)
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0.0700n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced [35S]GTPgammaS binding incubated for 1...


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50388893
PNG
(CHEMBL2063246)
Show SMILES Clc1ccc(cc1)-c1c2OCCCC(NC(=O)C3(CC3)C#N)c2nn1-c1ccccc1Cl
Show InChI InChI=1S/C24H20Cl2N4O2/c25-16-9-7-15(8-10-16)21-22-20(29-30(21)19-6-2-1-4-17(19)26)18(5-3-13-32-22)28-23(31)24(14-27)11-12-24/h1-2,4,6-10,18H,3,5,11-13H2,(H,28,31)
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0.0800n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced [35S]GTPgammaS binding incubated for 1...


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50388896
PNG
(CHEMBL2063249)
Show SMILES Clc1ccc(cc1)-c1c2OCCCC(NC(=O)c3cnon3)c2nn1-c1ccccc1Cl
Show InChI InChI=1S/C22H17Cl2N5O3/c23-14-9-7-13(8-10-14)20-21-19(27-29(20)18-6-2-1-4-15(18)24)16(5-3-11-31-21)26-22(30)17-12-25-32-28-17/h1-2,4,6-10,12,16H,3,5,11H2,(H,26,30)
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0.0800n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced [35S]GTPgammaS binding incubated for 1...


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50388887
PNG
(CHEMBL2063240)
Show SMILES Clc1ccc(cc1)-c1c2OCCCC(NC(=O)C3CCOCC3)c2nn1-c1ccccc1Cl
Show InChI InChI=1S/C25H25Cl2N3O3/c26-18-9-7-16(8-10-18)23-24-22(29-30(23)21-6-2-1-4-19(21)27)20(5-3-13-33-24)28-25(31)17-11-14-32-15-12-17/h1-2,4,6-10,17,20H,3,5,11-15H2,(H,28,31)
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0.0900n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]SR141716A form human CB1 receptor expressed in HEK293 cells after 60 mins by beta counting


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50176411
PNG
(2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2,2-tri...)
Show SMILES FC(F)(F)Cn1cnc2c(-c3ccc(Cl)cc3)n(nc2c1=O)-c1ccccc1Cl
Show InChI InChI=1S/C19H11Cl2F3N4O/c20-12-7-5-11(6-8-12)17-15-16(18(29)27(10-25-15)9-19(22,23)24)26-28(17)14-4-2-1-3-13(14)21/h1-8,10H,9H2
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PubMed
0.100n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-Groton Laboratories

Curated by ChEMBL


Assay Description
Functional activity at human CB1 receptor transfected in CHOK1 cells by [35SGTP]gammaS assay


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50301739
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)-c1cn(cn1)C(C)(C)c1ccccc1
Show InChI InChI=1S/C28H23Cl3N4/c1-18-26(24-16-34(17-32-24)28(2,3)20-7-5-4-6-8-20)33-35(25-14-13-22(30)15-23(25)31)27(18)19-9-11-21(29)12-10-19/h4-17H,1-3H3
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0.100n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human CB1 receptor transfected in CHO-K1cells by GTPgamma[35S] binding assay


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50061108
PNG
(3-(1,1-Dimethyl-heptyl)-9-hydroxymethyl-6,6-dimeth...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c-2c(OC(C)(C)c3ccc(CO)cc-23)c1
Show InChI InChI=1S/C25H34O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10-11,13-15,26-27H,6-9,12,16H2,1-5H3
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0.100n/an/an/an/an/an/an/an/a



Organix, Inc.

Curated by ChEMBL


Assay Description
Binding affinity was determined for Cannabinoid receptor 1


J Med Chem 43: 3778-85 (2000)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50176407
PNG
(2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-diflu...)
Show SMILES CC(F)(F)Cn1cnc2c(-c3ccc(Cl)cc3)n(nc2c1=O)-c1ccccc1Cl
Show InChI InChI=1S/C20H14Cl2F2N4O/c1-20(23,24)10-27-11-25-16-17(19(27)29)26-28(15-5-3-2-4-14(15)22)18(16)12-6-8-13(21)9-7-12/h2-9,11H,10H2,1H3
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0.100n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-Groton Laboratories

Curated by ChEMBL


Assay Description
Functional activity at human CB1 receptor transfected in CHOK1 cells by [35SGTP]gammaS assay


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50301747
PNG
(1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methyl-3-(...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccccc1Cl)-c1cn(cn1)C(C)(C)c1ccccc1
Show InChI InChI=1S/C28H24Cl2N4/c1-19-26(24-17-33(18-31-24)28(2,3)21-9-5-4-6-10-21)32-34(25-12-8-7-11-23(25)30)27(19)20-13-15-22(29)16-14-20/h4-18H,1-3H3
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0.100n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human CB1 receptor transfected in CHO-K1cells by GTPgamma[35S] binding assay


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50388892
PNG
(CHEMBL2063245)
Show SMILES CCNC(=O)NC1CCCOc2c1nn(c2-c1ccc(Cl)cc1)-c1ccccc1Cl
Show InChI InChI=1S/C22H22Cl2N4O2/c1-2-25-22(29)26-17-7-5-13-30-21-19(17)27-28(18-8-4-3-6-16(18)24)20(21)14-9-11-15(23)12-10-14/h3-4,6,8-12,17H,2,5,7,13H2,1H3,(H2,25,26,29)
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0.110n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced [35S]GTPgammaS binding incubated for 1...


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50388900
PNG
(CHEMBL2063235)
Show SMILES CCC(=O)NC1CCCOc2c1nn(c2-c1ccc(Cl)cc1)-c1ccccc1Cl
Show InChI InChI=1S/C22H21Cl2N3O2/c1-2-19(28)25-17-7-5-13-29-22-20(17)26-27(18-8-4-3-6-16(18)24)21(22)14-9-11-15(23)12-10-14/h3-4,6,8-12,17H,2,5,7,13H2,1H3,(H,25,28)
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0.110n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced [35S]GTPgammaS binding incubated for 1...


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50347380
PNG
(CHEMBL1801350)
Show SMILES C[C@@H](NC(=O)C1(CC1)NC(=O)c1cncc(Br)c1)c1ccc(cc1F)-n1nc(Cl)c2ccccc12
Show InChI InChI=1S/C25H20BrClFN5O2/c1-14(30-24(35)25(8-9-25)31-23(34)15-10-16(26)13-29-12-15)18-7-6-17(11-20(18)28)33-21-5-3-2-4-19(21)22(27)32-33/h2-7,10-14H,8-9H2,1H3,(H,30,35)(H,31,34)/t14-/m1/s1
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0.120n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radioligand from human CB1 receptor expressed in CHO cells


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50388891
PNG
(CHEMBL2063244)
Show SMILES CC(C)OC(=O)NC1CCCOc2c1nn(c2-c1ccc(Cl)cc1)-c1ccccc1Cl
Show InChI InChI=1S/C23H23Cl2N3O3/c1-14(2)31-23(29)26-18-7-5-13-30-22-20(18)27-28(19-8-4-3-6-17(19)25)21(22)15-9-11-16(24)12-10-15/h3-4,6,8-12,14,18H,5,7,13H2,1-2H3,(H,26,29)
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0.120n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced [35S]GTPgammaS binding incubated for 1...


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50388892
PNG
(CHEMBL2063245)
Show SMILES CCNC(=O)NC1CCCOc2c1nn(c2-c1ccc(Cl)cc1)-c1ccccc1Cl
Show InChI InChI=1S/C22H22Cl2N4O2/c1-2-25-22(29)26-17-7-5-13-30-21-19(17)27-28(18-8-4-3-6-16(18)24)20(21)14-9-11-15(23)12-10-14/h3-4,6,8-12,17H,2,5,7,13H2,1H3,(H2,25,26,29)
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0.120n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]SR141716A form human CB1 receptor expressed in HEK293 cells after 60 mins by beta counting


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50388893
PNG
(CHEMBL2063246)
Show SMILES Clc1ccc(cc1)-c1c2OCCCC(NC(=O)C3(CC3)C#N)c2nn1-c1ccccc1Cl
Show InChI InChI=1S/C24H20Cl2N4O2/c25-16-9-7-15(8-10-16)21-22-20(29-30(21)19-6-2-1-4-17(19)26)18(5-3-13-32-22)28-23(31)24(14-27)11-12-24/h1-2,4,6-10,18H,3,5,11-13H2,(H,28,31)
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0.130n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]SR141716A form human CB1 receptor expressed in HEK293 cells after 60 mins by beta counting


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50388901
PNG
(CHEMBL2063237)
Show SMILES CC(C)C(=O)N[C@@H]1CCCOc2c1nn(c2-c1ccc(Cl)cc1)-c1ccccc1Cl
Show InChI InChI=1S/C23H23Cl2N3O2/c1-14(2)23(29)26-18-7-5-13-30-22-20(18)27-28(19-8-4-3-6-17(19)25)21(22)15-9-11-16(24)12-10-15/h3-4,6,8-12,14,18H,5,7,13H2,1-2H3,(H,26,29)/t18-/m1/s1
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Article
0.140n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]SR141716A form human CB1 receptor expressed in HEK293 cells after 60 mins by beta counting


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50312599
PNG
(CHEMBL1093735 | N-Cyclohexyl-4-[(2,4-dichloropheny...)
Show SMILES Cc1ccc(cc1)C(N1CCN(CC1)C(=O)NC1CCCCC1)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C25H31Cl2N3O/c1-18-7-9-19(10-8-18)24(22-12-11-20(26)17-23(22)27)29-13-15-30(16-14-29)25(31)28-21-5-3-2-4-6-21/h7-12,17,21,24H,2-6,13-16H2,1H3,(H,28,31)
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0.150n/an/an/an/an/an/an/an/a



Shanghai Institute of Materia Medica

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP-55940 from human CB1 receptor expressed in CHO cells pretreated for 10 mins measured after 3 hrs by scintillation counting


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50312599
PNG
(CHEMBL1093735 | N-Cyclohexyl-4-[(2,4-dichloropheny...)
Show SMILES Cc1ccc(cc1)C(N1CCN(CC1)C(=O)NC1CCCCC1)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C25H31Cl2N3O/c1-18-7-9-19(10-8-18)24(22-12-11-20(26)17-23(22)27)29-13-15-30(16-14-29)25(31)28-21-5-3-2-4-6-21/h7-12,17,21,24H,2-6,13-16H2,1H3,(H,28,31)
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0.150n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50388885
PNG
(CHEMBL2063238)
Show SMILES CC(C)C(=O)N[C@H]1CCCOc2c1nn(c2-c1ccc(Cl)cc1)-c1ccccc1Cl
Show InChI InChI=1S/C23H23Cl2N3O2/c1-14(2)23(29)26-18-7-5-13-30-22-20(18)27-28(19-8-4-3-6-17(19)25)21(22)15-9-11-16(24)12-10-15/h3-4,6,8-12,14,18H,5,7,13H2,1-2H3,(H,26,29)/t18-/m0/s1
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0.160n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]SR141716A form human CB1 receptor expressed in HEK293 cells after 60 mins by beta counting


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50347351
PNG
(CHEMBL1801352)
Show SMILES C[C@@H](NC(=O)C1(CC1)NC(=O)c1cncnc1)c1ccc(cc1F)-n1nc(Cl)c2ccccc12
Show InChI InChI=1S/C24H20ClFN6O2/c1-14(29-23(34)24(8-9-24)30-22(33)15-11-27-13-28-12-15)17-7-6-16(10-19(17)26)32-20-5-3-2-4-18(20)21(25)31-32/h2-7,10-14H,8-9H2,1H3,(H,29,34)(H,30,33)/t14-/m1/s1
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0.180n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radioligand from human CB1 receptor expressed in CHO cells


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50067499
PNG
((6aR,10aR)-3(1,1-dimethylheptyl)-9-hydroxymethyl)-...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(CO)=CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/m1/s1
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0.180n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM29100
PNG
(dibenzothiazepine, 12h)
Show SMILES CCCCNC(=O)c1ccc2Sc3ccccc3C(=Nc2c1)c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C24H20ClFN2OS/c1-2-3-12-27-24(29)16-9-11-22-20(14-16)28-23(15-8-10-19(26)18(25)13-15)17-6-4-5-7-21(17)30-22/h4-11,13-14H,2-3,12H2,1H3,(H,27,29)
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0.200 -54.8n/an/an/an/an/a7.222



ACADIA Pharmaceuticals AB



Assay Description
IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand displacement experiments. The inhibit...


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM29098
PNG
(dibenzothiazepine, 12e)
Show SMILES CCCCNC(=O)c1ccc2Sc3ccccc3C(=Nc2c1)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H21ClN2OS/c1-2-3-14-26-24(28)17-10-13-22-20(15-17)27-23(16-8-11-18(25)12-9-16)19-6-4-5-7-21(19)29-22/h4-13,15H,2-3,14H2,1H3,(H,26,28)
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0.200 -54.8n/an/an/an/an/a7.222



ACADIA Pharmaceuticals AB



Assay Description
IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand displacement experiments. The inhibit...


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50176407
PNG
(2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-diflu...)
Show SMILES CC(F)(F)Cn1cnc2c(-c3ccc(Cl)cc3)n(nc2c1=O)-c1ccccc1Cl
Show InChI InChI=1S/C20H14Cl2F2N4O/c1-20(23,24)10-27-11-25-16-17(19(27)29)26-28(15-5-3-2-4-14(15)22)18(16)12-6-8-13(21)9-7-12/h2-9,11H,10H2,1H3
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0.200n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-Groton Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SR141716 from human CB1 receptor transfected in HEK293 cells


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50067742
PNG
(7-((6aR,10aR)-1-Hydroxy-6,6,9-trimethyl-6a,7,10,10...)
Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C(C)(C)CCCCCC#N
Show InChI InChI=1S/C25H35NO2/c1-17-10-11-20-19(14-17)23-21(27)15-18(16-22(23)28-25(20,4)5)24(2,3)12-8-6-7-9-13-26/h10,15-16,19-20,27H,6-9,11-12,14H2,1-5H3/t19-,20-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



The National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity to CB1 receptor


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50312597
PNG
(CHEMBL1093377 | N-Cyclohexyl-4-[(2,4-dichloropheny...)
Show SMILES Clc1ccc(C(N2CCN(CC2)C(=S)NC2CCCCC2)c2ccccc2)c(Cl)c1
Show InChI InChI=1S/C24H29Cl2N3S/c25-19-11-12-21(22(26)17-19)23(18-7-3-1-4-8-18)28-13-15-29(16-14-28)24(30)27-20-9-5-2-6-10-20/h1,3-4,7-8,11-12,17,20,23H,2,5-6,9-10,13-16H2,(H,27,30)
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0.200n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50347379
PNG
(CHEMBL1801349)
Show SMILES C[C@@H](NC(=O)C1(CC1)NC(=O)c1cncc(Cl)c1)c1ccc(cc1F)-n1nc(Cl)c2ccccc12
Show InChI InChI=1S/C25H20Cl2FN5O2/c1-14(30-24(35)25(8-9-25)31-23(34)15-10-16(26)13-29-12-15)18-7-6-17(11-20(18)28)33-21-5-3-2-4-19(21)22(27)32-33/h2-7,10-14H,8-9H2,1H3,(H,30,35)(H,31,34)/t14-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radioligand from human CB1 receptor expressed in CHO cells


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50355892
PNG
(CHEMBL1910035)
Show SMILES Cc1ccc(cc1)[C@H](N1CCN(CC1)C(=O)NC1CCCCC1)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C25H31Cl2N3O/c1-18-7-9-19(10-8-18)24(22-12-11-20(26)17-23(22)27)29-13-15-30(16-14-29)25(31)28-21-5-3-2-4-6-21/h7-12,17,21,24H,2-6,13-16H2,1H3,(H,28,31)/t24-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Shanghai Institute of Materia Medica

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP-55940 from human CB1 receptor expressed in CHO cells pretreated for 10 mins measured after 3 hrs by scintillation counting


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50388895
PNG
(CHEMBL2063248)
Show SMILES Clc1ccc(cc1)-c1c2OCCCC(NC(=O)c3ccno3)c2nn1-c1ccccc1Cl
Show InChI InChI=1S/C23H18Cl2N4O3/c24-15-9-7-14(8-10-15)21-22-20(28-29(21)18-6-2-1-4-16(18)25)17(5-3-13-31-22)27-23(30)19-11-12-26-32-19/h1-2,4,6-12,17H,3,5,13H2,(H,27,30)
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0.230n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced [35S]GTPgammaS binding incubated for 1...


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50242582
PNG
(4-((4-Chlorophenyl)(2,4-dichlorophenyl)methyl)-N-c...)
Show SMILES Clc1ccc(cc1)C(N1CCN(CC1)C(=O)NC1CCCCC1)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C24H28Cl3N3O/c25-18-8-6-17(7-9-18)23(21-11-10-19(26)16-22(21)27)29-12-14-30(15-13-29)24(31)28-20-4-2-1-3-5-20/h6-11,16,20,23H,1-5,12-15H2,(H,28,31)
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0.230n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50260806
PNG
(CHEMBL497557 | N-(1-(6-(3-chloropyridin-4-yl)-5-(4...)
Show SMILES CC(C)C(=O)NC1CCN(CC1)c1cnc(-c2ccc(cc2)C(F)(F)F)c(n1)-c1ccncc1Cl
Show InChI InChI=1S/C25H25ClF3N5O/c1-15(2)24(35)32-18-8-11-34(12-9-18)21-14-31-22(16-3-5-17(6-4-16)25(27,28)29)23(33-21)19-7-10-30-13-20(19)26/h3-7,10,13-15,18H,8-9,11-12H2,1-2H3,(H,32,35)
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0.240n/an/an/an/an/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at human CB1 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50306528
PNG
((6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C25H38O2/c1-7-8-9-10-13-24(3,4)18-15-21(26)23-19-14-17(2)11-12-20(19)25(5,6)27-22(23)16-18/h14-16,19-20,26H,7-13H2,1-6H3/t19-,20-/m1/s1
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0.240n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from CB1 receptor


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50388890
PNG
(CHEMBL2063243)
Show SMILES COC(=O)NC1CCCOc2c1nn(c2-c1ccc(Cl)cc1)-c1ccccc1Cl
Show InChI InChI=1S/C21H19Cl2N3O3/c1-28-21(27)24-16-6-4-12-29-20-18(16)25-26(17-7-3-2-5-15(17)23)19(20)13-8-10-14(22)11-9-13/h2-3,5,7-11,16H,4,6,12H2,1H3,(H,24,27)
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0.25n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]SR141716A form human CB1 receptor expressed in HEK293 cells after 60 mins by beta counting


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50388891
PNG
(CHEMBL2063244)
Show SMILES CC(C)OC(=O)NC1CCCOc2c1nn(c2-c1ccc(Cl)cc1)-c1ccccc1Cl
Show InChI InChI=1S/C23H23Cl2N3O3/c1-14(2)31-23(29)26-18-7-5-13-30-22-20(18)27-28(19-8-4-3-6-17(19)25)21(22)15-9-11-16(24)12-10-15/h3-4,6,8-12,14,18H,5,7,13H2,1-2H3,(H,26,29)
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0.260n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]SR141716A form human CB1 receptor expressed in HEK293 cells after 60 mins by beta counting


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50388894
PNG
(CHEMBL2063247)
Show SMILES Clc1ccc(cc1)-c1c2OCCCC(NC(=O)c3ccon3)c2nn1-c1ccccc1Cl
Show InChI InChI=1S/C23H18Cl2N4O3/c24-15-9-7-14(8-10-15)21-22-20(27-29(21)19-6-2-1-4-16(19)25)17(5-3-12-31-22)26-23(30)18-11-13-32-28-18/h1-2,4,6-11,13,17H,3,5,12H2,(H,26,30)
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0.260n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced [35S]GTPgammaS binding incubated for 1...


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM192521
PNG
(US9187480, 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl...)
Show SMILES NC(=O)C1(CCC(CC1)c1ncnc2n(c(nc12)-c1ccccc1Cl)-c1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C30H25Cl2N5O/c31-21-10-12-22(13-11-21)37-27(23-8-4-5-9-24(23)32)36-26-25(34-18-35-28(26)37)19-14-16-30(17-15-19,29(33)38)20-6-2-1-3-7-20/h1-13,18-19H,14-17H2,(H2,33,38)
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US Patent
0.280n/an/an/an/an/an/an/an/a



Research Triangle Institute

US Patent


Assay Description
Further characterization of select compounds was performed using radioligand displacement of [3H]1 and equilibrium dissociation constant (Ki) values ...


US Patent US9187480 (2015)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50347370
PNG
(CHEMBL1801087)
Show SMILES COc1ncc(s1)C(=O)NC1(CC1)C(=O)N[C@H](C)c1ccc(cc1F)-n1nc(Cl)c2ccccc12
Show InChI InChI=1S/C24H21ClFN5O3S/c1-13(28-22(33)24(9-10-24)29-21(32)19-12-27-23(34-2)35-19)15-8-7-14(11-17(15)26)31-18-6-4-3-5-16(18)20(25)30-31/h3-8,11-13H,9-10H2,1-2H3,(H,28,33)(H,29,32)/t13-/m1/s1
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PubMed
0.290n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radioligand from human CB1 receptor expressed in CHO cells


Citation and Details
More data for this
Ligand-Target Pair
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
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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Article
PubMed
0.300n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]rimonabant from human CB1 receptor expressed in HEK293 cells by liquid scintillation counting


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50176411
PNG
(2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2,2-tri...)
Show SMILES FC(F)(F)Cn1cnc2c(-c3ccc(Cl)cc3)n(nc2c1=O)-c1ccccc1Cl
Show InChI InChI=1S/C19H11Cl2F3N4O/c20-12-7-5-11(6-8-12)17-15-16(18(29)27(10-25-15)9-19(22,23)24)26-28(17)14-4-2-1-3-13(14)21/h1-8,10H,9H2
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0.300n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-Groton Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SR141716 from human CB1 receptor transfected in HEK293 cells


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50253862
PNG
((-)-3-(4-Chlorophenyl)-N'-[(4-iodophenyl)sulfonyl]...)
Show SMILES Clc1ccc(cc1)C1=NN(C[C@@H]1c1ccccc1)C(=N)NS(=O)(=O)c1ccc(I)cc1
Show InChI InChI=1S/C22H18ClIN4O2S/c23-17-8-6-16(7-9-17)21-20(15-4-2-1-3-5-15)14-28(26-21)22(25)27-31(29,30)19-12-10-18(24)11-13-19/h1-13,20H,14H2,(H2,25,27)/t20-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor by [35S]GTPgammaS binding assay


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50347376
PNG
(CHEMBL1801346)
Show SMILES C[C@@H](NC(=O)C1(CC1)NC(=O)c1cncc(O)c1)c1ccc(cc1F)-n1nc(Cl)c2ccccc12
Show InChI InChI=1S/C25H21ClFN5O3/c1-14(29-24(35)25(8-9-25)30-23(34)15-10-17(33)13-28-12-15)18-7-6-16(11-20(18)27)32-21-5-3-2-4-19(21)22(26)31-32/h2-7,10-14,33H,8-9H2,1H3,(H,29,35)(H,30,34)/t14-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radioligand from human CB1 receptor expressed in CHO cells


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50072775
PNG
(2-((1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohe...)
Show SMILES CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1
Show InChI InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1
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PubMed
0.316n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human cannabinoid CB1 receptor expressed in insect Sf9 cells


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50063885
PNG
((-)-2-(6a,7,10,10a-tetrahydro-6,6,9-trimethyl-1-hy...)
Show SMILES CCCCCCC1(SCCS1)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C25H36O2S2/c1-5-6-7-8-11-25(28-12-13-29-25)18-15-21(26)23-19-14-17(2)9-10-20(19)24(3,4)27-22(23)16-18/h9,15-16,19-20,26H,5-8,10-14H2,1-4H3/t19-,20-/m1/s1
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PubMed
0.320n/an/an/an/an/an/an/an/a



The National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity to CB1 receptor


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM29096
PNG
(dibenzothiazepine, 12b)
Show SMILES Clc1cccc(CNC(=O)c2ccc3Sc4ccccc4C(=Nc3c2)N2CCCCC2)c1
Show InChI InChI=1S/C26H24ClN3OS/c27-20-8-6-7-18(15-20)17-28-26(31)19-11-12-24-22(16-19)29-25(30-13-4-1-5-14-30)21-9-2-3-10-23(21)32-24/h2-3,6-12,15-16H,1,4-5,13-14,17H2,(H,28,31)
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PubMed
0.320 -53.6n/an/an/an/an/a7.222



ACADIA Pharmaceuticals AB



Assay Description
IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand displacement experiments. The inhibit...


Citation and Details
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50063885
PNG
((-)-2-(6a,7,10,10a-tetrahydro-6,6,9-trimethyl-1-hy...)
Show SMILES CCCCCCC1(SCCS1)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C25H36O2S2/c1-5-6-7-8-11-25(28-12-13-29-25)18-15-21(26)23-19-14-17(2)9-10-20(19)24(3,4)27-22(23)16-18/h9,15-16,19-20,26H,5-8,10-14H2,1-4H3/t19-,20-/m1/s1
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0.320n/an/an/an/an/an/an/an/a



The National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity to CB1 receptor (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
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