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Compile Data Set for Download or QSAR

Found 2386 hits of ec50 data for polymerid = 2136   
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))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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n/an/an/an/a 0.110n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation af...


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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n/an/an/an/a 0.260n/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level


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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n/an/an/an/a 0.280n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human CB1 receptor expressed in HEK293 cells assessed as reversal of forskolin-evoked cAMP accumulation


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


(Homo sapiens (human))
BDBM50041002
PNG
(CHEMBL3354941)
Show SMILES CC(C)(NC(=O)c1nn(Cc2ccc(F)cc2)c2[C@@H]3C[C@@H]3Cc12)c1ccccc1
Show InChI InChI=1/C24H24FN3O/c1-24(2,17-6-4-3-5-7-17)26-23(29)21-20-13-16-12-19(16)22(20)28(27-21)14-15-8-10-18(25)11-9-15/h3-11,16,19H,12-14H2,1-2H3,(H,26,29)/t16-,19-/s2
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n/an/an/an/a 0.300n/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method


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


(Homo sapiens (human))
BDBM50267942
PNG
(1-(4-(3,5-dichlorophenylsulfonyl)piperazin-1-yl)-2...)
Show SMILES CC(C(=O)N1CCN(CC1)S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccccc1
Show InChI InChI=1S/C19H20Cl2N2O3S/c1-14(15-5-3-2-4-6-15)19(24)22-7-9-23(10-8-22)27(25,26)18-12-16(20)11-17(21)13-18/h2-6,11-14H,7-10H2,1H3
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n/an/an/an/a 0.300n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level


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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n/an/an/an/a 0.437n/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Activity at hemagglutinin-tagged human CB1 receptor expressed in HEK293 cells assessed as effect on forskolin-induced cAMP accumulation in presence o...


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


(Homo sapiens (human))
BDBM50267543
PNG
(1-(4-(3,5-dichlorophenylsulfonyl)piperazin-1-yl)-3...)
Show SMILES FC(F)(F)c1ccc(CCC(=O)N2CCN(CC2)S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1
Show InChI InChI=1S/C20H19Cl2F3N2O3S/c21-16-11-17(22)13-18(12-16)31(29,30)27-9-7-26(8-10-27)19(28)6-3-14-1-4-15(5-2-14)20(23,24)25/h1-2,4-5,11-13H,3,6-10H2
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n/an/an/an/a 0.5n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level


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


(Homo sapiens (human))
BDBM50063927
PNG
(CHEMBL3400946)
Show SMILES CC(C)(C)c1cc(NC(=O)[C@]2(C)CCCN2c2ccc(cn2)C(F)(F)F)no1
Show InChI InChI=1/C19H23F3N4O2/c1-17(2,3)13-10-14(25-28-13)24-16(27)18(4)8-5-9-26(18)15-7-6-12(11-23-15)19(20,21)22/h6-7,10-11H,5,8-9H2,1-4H3,(H,24,25,27)/t18-/s2
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n/an/an/an/a 0.5n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins


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


(Homo sapiens (human))
BDBM50267773
PNG
(CHEMBL489429 | cyclohexyl(4-(3,5-dichlorophenylsul...)
Show SMILES Clc1cc(Cl)cc(c1)S(=O)(=O)N1CCN(CC1)C(=O)C1CCCCC1
Show InChI InChI=1S/C17H22Cl2N2O3S/c18-14-10-15(19)12-16(11-14)25(23,24)21-8-6-20(7-9-21)17(22)13-4-2-1-3-5-13/h10-13H,1-9H2
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n/an/an/an/a 0.5n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level


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


(Homo sapiens (human))
BDBM50267257
PNG
(4-(2-(4-(3,5-dichlorophenylsulfonyl)piperazin-1-yl...)
Show SMILES Clc1cc(Cl)cc(c1)S(=O)(=O)N1CCN(CC1)C(=O)Cc1ccc(cc1)C#N
Show InChI InChI=1S/C19H17Cl2N3O3S/c20-16-10-17(21)12-18(11-16)28(26,27)24-7-5-23(6-8-24)19(25)9-14-1-3-15(13-22)4-2-14/h1-4,10-12H,5-9H2
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n/an/an/an/a 0.5n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level


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


(Homo sapiens (human))
BDBM50267258
PNG
(1-(4-(3,5-dichlorophenylsulfonyl)piperazin-1-yl)-2...)
Show SMILES FC(F)(F)c1ccc(CC(=O)N2CCN(CC2)S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1
Show InChI InChI=1S/C19H17Cl2F3N2O3S/c20-15-10-16(21)12-17(11-15)30(28,29)26-7-5-25(6-8-26)18(27)9-13-1-3-14(4-2-13)19(22,23)24/h1-4,10-12H,5-9H2
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n/an/an/an/a 0.5n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level


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


(Homo sapiens (human))
BDBM50267903
PNG
(CHEMBL525204 | cyclohexyl(2,2-dimethyl-4-(naphthal...)
Show SMILES CC1(C)CN(CCN1C(=O)C1CCCCC1)S(=O)(=O)c1cccc2ccccc12
Show InChI InChI=1S/C23H30N2O3S/c1-23(2)17-24(15-16-25(23)22(26)19-10-4-3-5-11-19)29(27,28)21-14-8-12-18-9-6-7-13-20(18)21/h6-9,12-14,19H,3-5,10-11,15-17H2,1-2H3
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n/an/an/an/a 0.600n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level


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


(Homo sapiens (human))
BDBM50067498
PNG
((6aS,10aS)-3-(1,1-Dimethyl-heptyl)-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-/m0/s1
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n/an/an/an/a 0.600n/an/an/an/a



Universit£ catholique de Louvain

Curated by ChEMBL


Assay Description
Activity at human CB1 receptor by [35S]GTP-gamma-S binding stimulation assay


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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n/an/an/an/a 0.600n/an/an/an/a



Universit£ catholique de Louvain

Curated by ChEMBL


Assay Description
Potency at human CB1 receptor in a [35S]GTP-gamma-S functional assay


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


(Homo sapiens (human))
BDBM50267774
PNG
(CHEMBL523100 | cyclohexyl(4-(naphthalen-1-ylsulfon...)
Show SMILES O=C(C1CCCCC1)N1CCN(CC1)S(=O)(=O)c1cccc2ccccc12
Show InChI InChI=1S/C21H26N2O3S/c24-21(18-8-2-1-3-9-18)22-13-15-23(16-14-22)27(25,26)20-12-6-10-17-7-4-5-11-19(17)20/h4-7,10-12,18H,1-3,8-9,13-16H2
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n/an/an/an/a 0.600n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level


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


(Homo sapiens (human))
BDBM29076
PNG
(ether-based lactam, 19e)
Show SMILES CCC(F)(F)CN1CCOc2c(nn(c2-c2ccc(Cl)cc2)-c2ccccc2Cl)C1=O
Show InChI InChI=1S/C22H19Cl2F2N3O2/c1-2-22(25,26)13-28-11-12-31-20-18(21(28)30)27-29(17-6-4-3-5-16(17)24)19(20)14-7-9-15(23)10-8-14/h3-10H,2,11-13H2,1H3
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PubMed
1.40 -51.4n/an/a 0.700n/an/a7.430



Pfizer



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


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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n/an/an/an/a 0.700n/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Agonist activity at human CB1 receptor transfected in CHO cell membranes by [35S]GTPgammaS binding assay


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


(Homo sapiens (human))
BDBM29070
PNG
(lactam-based compound, 12i)
Show SMILES CC(F)(F)CN1CCc2c(nn(c2-c2ccc(Cl)cc2)-c2ccccc2Cl)C1=O
Show InChI InChI=1S/C21H17Cl2F2N3O/c1-21(24,25)12-27-11-10-15-18(20(27)29)26-28(17-5-3-2-4-16(17)23)19(15)13-6-8-14(22)9-7-13/h2-9H,10-12H2,1H3
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0.700 -53.1n/an/a 0.800n/an/a7.430



Pfizer



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


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


(Homo sapiens (human))
BDBM29075
PNG
(PF-514273)
Show SMILES CC(F)(F)CN1CCOc2c(nn(c2-c2ccc(Cl)cc2)-c2ccccc2Cl)C1=O
Show InChI InChI=1S/C21H17Cl2F2N3O2/c1-21(24,25)12-27-10-11-30-19-17(20(27)29)26-28(16-5-3-2-4-15(16)23)18(19)13-6-8-14(22)9-7-13/h2-9H,10-12H2,1H3
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1 -52.2n/an/a 0.820n/an/a7.430



Pfizer



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


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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n/an/an/an/a 0.870n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation af...


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


(Homo sapiens (human))
BDBM50272275
PNG
(3-(3-(2-Chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-y...)
Show SMILES Fc1ccc(-c2noc(CCC(=O)Nc3cnc4ccc(Cl)cc4c3)n2)c(Cl)c1
Show InChI InChI=1S/C20H13Cl2FN4O2/c21-12-1-4-17-11(7-12)8-14(10-24-17)25-18(28)5-6-19-26-20(27-29-19)15-3-2-13(23)9-16(15)22/h1-4,7-10H,5-6H2,(H,25,28)
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n/an/an/an/a 0.900n/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay


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


(Homo sapiens (human))
BDBM50301030
PNG
(CHEMBL567679 | N-((2S,3S)-4-(4-chlorophenyl)-3-(3-...)
Show SMILES C[C@H](NC(=O)C(C)(C)Nc1cc(ccn1)C(F)(F)F)[C@@H](Cc1ccc(Cl)cc1)c1cccc(c1)C#N
Show InChI InChI=1S/C27H26ClF3N4O/c1-17(34-25(36)26(2,3)35-24-15-21(11-12-33-24)27(29,30)31)23(14-18-7-9-22(28)10-8-18)20-6-4-5-19(13-20)16-32/h4-13,15,17,23H,14H2,1-3H3,(H,33,35)(H,34,36)/t17-,23+/m0/s1
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n/an/an/an/a 0.900n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human CB1 receptor assessed as forskolin-induced cAMP level by adenylyl cyclase activation flash plate assay


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


(Homo sapiens (human))
BDBM29061
PNG
(CHEMBL201602 | pyrazolopyrimidinone-based antagoni...)
Show SMILES Cc1nc2c(-c3ccc(Cl)cc3)n(nc2c(=O)n1CC(F)(F)F)-c1ccccc1Cl
Show InChI InChI=1S/C20H13Cl2F3N4O/c1-11-26-16-17(19(30)28(11)10-20(23,24)25)27-29(15-5-3-2-4-14(15)22)18(16)12-6-8-13(21)9-7-12/h2-9H,10H2,1H3
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0.600 -53.5n/an/a 1n/an/a7.430



Pfizer



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


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


(Homo sapiens (human))
BDBM50267771
PNG
((4-(3,5-bis(trifluoromethyl)phenylsulfonyl)piperaz...)
Show SMILES FC(F)(F)c1cc(cc(c1)S(=O)(=O)N1CCN(CC1)C(=O)C1CCCCC1)C(F)(F)F
Show InChI InChI=1S/C19H22F6N2O3S/c20-18(21,22)14-10-15(19(23,24)25)12-16(11-14)31(29,30)27-8-6-26(7-9-27)17(28)13-4-2-1-3-5-13/h10-13H,1-9H2
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n/an/an/an/a 1n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level


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


(Homo sapiens (human))
BDBM50267486
PNG
(CHEMBL478696 | methyl 3-(trifluoromethyl)-5-(4-(2-...)
Show SMILES COC(=O)c1cc(cc(c1)S(=O)(=O)N1CCN(CC1)C(=O)Cc1ccc(cc1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H20F6N2O5S/c1-35-20(32)15-11-17(22(26,27)28)13-18(12-15)36(33,34)30-8-6-29(7-9-30)19(31)10-14-2-4-16(5-3-14)21(23,24)25/h2-5,11-13H,6-10H2,1H3
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n/an/an/an/a 1n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level


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


(Homo sapiens (human))
BDBM50267485
PNG
(1-(4-(3-bromo-5-(trifluoromethyl)phenylsulfonyl)pi...)
Show SMILES FC(F)(F)c1ccc(CC(=O)N2CCN(CC2)S(=O)(=O)c2cc(Br)cc(c2)C(F)(F)F)cc1
Show InChI InChI=1S/C20H17BrF6N2O3S/c21-16-10-15(20(25,26)27)11-17(12-16)33(31,32)29-7-5-28(6-8-29)18(30)9-13-1-3-14(4-2-13)19(22,23)24/h1-4,10-12H,5-9H2
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n/an/an/an/a 1n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level


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


(Homo sapiens (human))
BDBM50267487
PNG
(1-(4-(3-cyclopropyl-5-(trifluoromethyl)phenylsulfo...)
Show SMILES FC(F)(F)c1ccc(CC(=O)N2CCN(CC2)S(=O)(=O)c2cc(cc(c2)C(F)(F)F)C2CC2)cc1
Show InChI InChI=1S/C23H22F6N2O3S/c24-22(25,26)18-5-1-15(2-6-18)11-21(32)30-7-9-31(10-8-30)35(33,34)20-13-17(16-3-4-16)12-19(14-20)23(27,28)29/h1-2,5-6,12-14,16H,3-4,7-11H2
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n/an/an/an/a 1n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level


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


(Homo sapiens (human))
BDBM50267484
PNG
(1-(4-(3,5-bis(trifluoromethyl)phenylsulfonyl)piper...)
Show SMILES FC(F)(F)c1ccc(CC(=O)N2CCN(CC2)S(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc1
Show InChI InChI=1S/C21H17F9N2O3S/c22-19(23,24)14-3-1-13(2-4-14)9-18(33)31-5-7-32(8-6-31)36(34,35)17-11-15(20(25,26)27)10-16(12-17)21(28,29)30/h1-4,10-12H,5-9H2
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n/an/an/an/a 1n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level


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


(Homo sapiens (human))
BDBM50267487
PNG
(1-(4-(3-cyclopropyl-5-(trifluoromethyl)phenylsulfo...)
Show SMILES FC(F)(F)c1ccc(CC(=O)N2CCN(CC2)S(=O)(=O)c2cc(cc(c2)C(F)(F)F)C2CC2)cc1
Show InChI InChI=1S/C23H22F6N2O3S/c24-22(25,26)18-5-1-15(2-6-18)11-21(32)30-7-9-31(10-8-30)35(33,34)20-13-17(16-3-4-16)12-19(14-20)23(27,28)29/h1-2,5-6,12-14,16H,3-4,7-11H2
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n/an/an/an/a 1.10n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant CB1R expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level


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


(Homo sapiens (human))
BDBM50267772
PNG
(CHEMBL522930 | cyclohexyl(4-(3,5-dimethylphenylsul...)
Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)N1CCN(CC1)C(=O)C1CCCCC1
Show InChI InChI=1S/C19H28N2O3S/c1-15-12-16(2)14-18(13-15)25(23,24)21-10-8-20(9-11-21)19(22)17-6-4-3-5-7-17/h12-14,17H,3-11H2,1-2H3
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n/an/an/an/a 1.10n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level


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


(Homo sapiens (human))
BDBM208271
PNG
(US9266835, 44)
Show SMILES FC(F)(F)S(=O)(=O)N1CCC(CC1)Nc1cc(=O)[nH]c2ccc(cc12)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C28H24Cl2F3N3O3S/c29-20-6-1-17(2-7-20)27(18-3-8-21(30)9-4-18)19-5-10-24-23(15-19)25(16-26(37)35-24)34-22-11-13-36(14-12-22)40(38,39)28(31,32)33/h1-10,15-16,22,27H,11-14H2,(H2,34,35,37)
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US Patent
n/an/an/an/a 1.20n/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
Experimental Procedure CB-1 Membrane Binding: Into Greiner V bottom polypropylene plates, hCB1-CHO-K1 membranes (2 ug/well final concentration) in as...


US Patent US9266835 (2016)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50432714
PNG
(AM4054 | CHEMBL2348462)
Show SMILES CC1(C)Oc2cc(cc(O)c2[C@@H]2C[C@H](CO)CC[C@@H]12)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C26H36O3/c1-25(2)21-4-3-15(14-27)8-20(21)24-22(28)9-19(10-23(24)29-25)26-11-16-5-17(12-26)7-18(6-16)13-26/h9-10,15-18,20-21,27-28H,3-8,11-14H2,1-2H3/t15-,16?,17?,18?,20-,21-,26?/m1/s1
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n/an/an/an/a 1.30n/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Agonist activity at human CB1 receptor transfected in HEK293 cells assessed as reduction in forskolin-stimulated cAMP accumulation after 30 mins


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


(Homo sapiens (human))
BDBM50424491
PNG
(CHEMBL2316377)
Show SMILES COc1ccc(NC(=O)c2ccc(Cn3ccnn3)c3ccccc23)c(n1)C(=O)NCC1CCC1
Show InChI InChI=1S/C26H26N6O3/c1-35-23-12-11-22(24(30-23)26(34)27-15-17-5-4-6-17)29-25(33)21-10-9-18(16-32-14-13-28-31-32)19-7-2-3-8-20(19)21/h2-3,7-14,17H,4-6,15-16H2,1H3,(H,27,34)(H,29,33)
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n/an/an/an/a 1.30n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at human CB1 receptor expressed in HEK293S cell membranes after 1 hr by GTPgamma[35S] binding assay


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


(Homo sapiens (human))
BDBM50267582
PNG
((4-(3-cyclopropyl-5-(trifluoromethyl)phenylsulfony...)
Show SMILES FC(F)(F)c1ccc(cc1)C(=O)N1CCN(CC1)S(=O)(=O)c1cc(cc(c1)C(F)(F)F)C1CC1
Show InChI InChI=1S/C22H20F6N2O3S/c23-21(24,25)17-5-3-15(4-6-17)20(31)29-7-9-30(10-8-29)34(32,33)19-12-16(14-1-2-14)11-18(13-19)22(26,27)28/h3-6,11-14H,1-2,7-10H2
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n/an/an/an/a 1.30n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant CB1R expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level


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


(Homo sapiens (human))
BDBM50424459
PNG
(CHEMBL2316387)
Show SMILES O=C(NCC1CCC1)c1ncccc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12
Show InChI InChI=1S/C25H24N6O2/c32-24(29-22-9-4-12-26-23(22)25(33)27-15-17-5-3-6-17)21-11-10-18(16-31-14-13-28-30-31)19-7-1-2-8-20(19)21/h1-2,4,7-14,17H,3,5-6,15-16H2,(H,27,33)(H,29,32)
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n/an/an/an/a 1.40n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at human CB1 receptor expressed in HEK293S cell membranes after 1 hr by GTPgamma[35S] binding assay


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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n/an/an/an/a 1.40n/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant CB1 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay


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


(Homo sapiens (human))
BDBM29074
PNG
(ether-based lactam, 19c)
Show SMILES FC(F)(F)CN1CCOc2c(nn(c2-c2ccc(Cl)cc2)-c2ccccc2Cl)C1=O
Show InChI InChI=1S/C20H14Cl2F3N3O2/c21-13-7-5-12(6-8-13)17-18-16(26-28(17)15-4-2-1-3-14(15)22)19(29)27(9-10-30-18)11-20(23,24)25/h1-8H,9-11H2
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1.90 -50.6n/an/a 1.5n/an/a7.430



Pfizer



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


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


(Homo sapiens (human))
BDBM50006312
PNG
(CHEMBL3234693)
Show SMILES CCNC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2COCCc12
Show InChI InChI=1S/C21H28N2O3S/c1-2-22-18(24)17-15-3-4-26-11-16(15)27-19(17)23-20(25)21-8-12-5-13(9-21)7-14(6-12)10-21/h12-14H,2-11H2,1H3,(H,22,24)(H,23,25)
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n/an/an/an/a>1.5n/an/an/an/a


TBA

Assay Description
Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting


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


(Homo sapiens (human))
BDBM50267544
PNG
(1-(4-(3,5-dichlorophenylsulfonyl)piperazin-1-yl)-2...)
Show SMILES CC(C(=O)N1CCN(CC1)S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C20H19Cl2F3N2O3S/c1-13(14-2-4-15(5-3-14)20(23,24)25)19(28)26-6-8-27(9-7-26)31(29,30)18-11-16(21)10-17(22)12-18/h2-5,10-13H,6-9H2,1H3
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n/an/an/an/a 1.5n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level


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


(Homo sapiens (human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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1.80 -50.7n/an/a 1.60n/an/a7.430



Pfizer



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


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


(Homo sapiens (human))
BDBM50424479
PNG
(CHEMBL2316376)
Show SMILES COc1ccc(NC(=O)c2ccc(Cn3ccnn3)c3ccccc23)c(n1)C(=O)NCC1CCCCC1
Show InChI InChI=1S/C28H30N6O3/c1-37-25-14-13-24(26(32-25)28(36)29-17-19-7-3-2-4-8-19)31-27(35)23-12-11-20(18-34-16-15-30-33-34)21-9-5-6-10-22(21)23/h5-6,9-16,19H,2-4,7-8,17-18H2,1H3,(H,29,36)(H,31,35)
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n/an/an/an/a 1.70n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at human CB1 receptor expressed in HEK293S cell membranes after 1 hr by GTPgamma[35S] binding assay


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


(Homo sapiens (human))
BDBM50384161
PNG
(CHEMBL2029727)
Show SMILES CCN(CC(=O)NC1CC1)C(=O)c1ccc2n(C)c3CC[C@H](Cc3c2c1)C1CCOCC1
Show InChI InChI=1S/C26H35N3O3/c1-3-29(16-25(30)27-20-6-7-20)26(31)19-5-9-24-22(15-19)21-14-18(4-8-23(21)28(24)2)17-10-12-32-13-11-17/h5,9,15,17-18,20H,3-4,6-8,10-14,16H2,1-2H3,(H,27,30)/t18-/m1/s1
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n/an/an/an/a 1.90n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at human CB1 receptor expressed in HEK293 cells assessed as [35S]GTPgamma binding


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


(Homo sapiens (human))
BDBM50301042
PNG
(CHEMBL572097 | N-((2S,3S)-4-(4-chlorophenyl)-3-(3-...)
Show SMILES C[C@H](NC(=O)C(C)(C)Nc1cc2ccccc2cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(c1)C#N
Show InChI InChI=1S/C30H29ClN4O/c1-20(27(16-21-11-13-26(31)14-12-21)24-10-6-7-22(15-24)18-32)34-29(36)30(2,3)35-28-17-23-8-4-5-9-25(23)19-33-28/h4-15,17,19-20,27H,16H2,1-3H3,(H,33,35)(H,34,36)/t20-,27+/m0/s1
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n/an/an/an/a 1.90n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human CB1 receptor assessed as forskolin-induced cAMP level by adenylyl cyclase activation flash plate assay


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


(Homo sapiens (human))
BDBM50267941
PNG
(1-(4-(3,5-dichlorophenylsulfonyl)piperazin-1-yl)-2...)
Show SMILES Clc1cc(Cl)cc(c1)S(=O)(=O)N1CCN(CC1)C(=O)Cc1ccccc1
Show InChI InChI=1S/C18H18Cl2N2O3S/c19-15-11-16(20)13-17(12-15)26(24,25)22-8-6-21(7-9-22)18(23)10-14-4-2-1-3-5-14/h1-5,11-13H,6-10H2
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n/an/an/an/a 2n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level


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


(Homo sapiens (human))
BDBM50040964
PNG
(CHEMBL3354938)
Show SMILES CC(C)(NC(=O)c1nn(CC2CCOCC2)c2[C@@H]3C[C@@H]3Cc12)c1ccccc1
Show InChI InChI=1/C23H29N3O2/c1-23(2,17-6-4-3-5-7-17)24-22(27)20-19-13-16-12-18(16)21(19)26(25-20)14-15-8-10-28-11-9-15/h3-7,15-16,18H,8-14H2,1-2H3,(H,24,27)/t16-,18-/s2
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n/an/an/an/a 2.10n/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method


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


(Homo sapiens (human))
BDBM50267260
PNG
(1-(4-(3,5-dichlorophenylsulfonyl)piperazin-1-yl)-2...)
Show SMILES FC(F)(F)c1ccccc1CC(=O)N1CCN(CC1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C19H17Cl2F3N2O3S/c20-14-10-15(21)12-16(11-14)30(28,29)26-7-5-25(6-8-26)18(27)9-13-3-1-2-4-17(13)19(22,23)24/h1-4,10-12H,5-9H2
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n/an/an/an/a 2.20n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level


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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n/an/an/an/a 2.28n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation using [3H]-cAMP after ...


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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n/an/an/an/a 2.28n/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay


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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n/an/an/an/a 2.30n/an/an/an/a


TBA

Assay Description
Agonist activity at recombinant human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 5 mins ...


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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n/an/an/an/a 2.40n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human recombinant CB1 receptor assessed as inhibition of forskolin-induced cAMP production in CHO cells


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