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PubMed code 20584609

Compile data set for download or QSAR
Found 13 hits of Enzyme Inhibition Constant Data   
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


(Rattus norvegicus (rat))
BDBM50323009
PNG
(1'-(5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1-me...)
Show SMILES Cn1c(cc(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)N1CCC(CC1)(N1CCCCC1)C(N)=O
Show InChI InChI=1S/C29H31Cl3N4O2/c1-34-25(27(37)35-15-11-29(12-16-35,28(33)38)36-13-3-2-4-14-36)18-23(22-10-9-21(31)17-24(22)32)26(34)19-5-7-20(30)8-6-19/h5-10,17-18H,2-4,11-16H2,1H3,(H2,33,38)
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n/an/a 0.200n/an/an/an/an/an/a



Sanofi-aventis R&D

Curated by ChEMBL


Assay Description
Binding affinity to CB1 receptor in rat brain synaptosomal membranes


Bioorg Med Chem Lett 20: 4573-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.017
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50323003
PNG
(1'-(5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1-(2...)
Show SMILES CS(=O)(=O)CCn1c(cc(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)N1CCC(CC1)(N1CCCCC1)C(N)=O
Show InChI InChI=1S/C31H35Cl3N4O4S/c1-43(41,42)18-17-38-27(29(39)36-15-11-31(12-16-36,30(35)40)37-13-3-2-4-14-37)20-25(24-10-9-23(33)19-26(24)34)28(38)21-5-7-22(32)8-6-21/h5-10,19-20H,2-4,11-18H2,1H3,(H2,35,40)
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n/an/a 0.400n/an/an/an/an/an/a



Sanofi-aventis R&D

Curated by ChEMBL


Assay Description
Binding affinity to CB1 receptor in rat brain synaptosomal membranes


Bioorg Med Chem Lett 20: 4573-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.017
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50323007
PNG
(1-(5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1-met...)
Show SMILES Cn1c(cc(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)N1CCC(CC1)(C(N)=O)c1ccccc1
Show InChI InChI=1S/C30H26Cl3N3O2/c1-35-26(28(37)36-15-13-30(14-16-36,29(34)38)20-5-3-2-4-6-20)18-24(23-12-11-22(32)17-25(23)33)27(35)19-7-9-21(31)10-8-19/h2-12,17-18H,13-16H2,1H3,(H2,34,38)
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n/an/a 0.700n/an/an/an/an/an/a



Sanofi-aventis R&D

Curated by ChEMBL


Assay Description
Binding affinity to CB1 receptor in rat brain synaptosomal membranes


Bioorg Med Chem Lett 20: 4573-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.017
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50323006
PNG
(1'-(5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1-(3...)
Show SMILES CS(=O)(=O)NCCCn1c(cc(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)N1CCC(CC1)(N1CCC(F)(F)CC1)C(N)=O
Show InChI InChI=1S/C32H36Cl3F2N5O4S/c1-47(45,46)39-13-2-14-42-27(20-25(24-8-7-23(34)19-26(24)35)28(42)21-3-5-22(33)6-4-21)29(43)40-15-9-31(10-16-40,30(38)44)41-17-11-32(36,37)12-18-41/h3-8,19-20,39H,2,9-18H2,1H3,(H2,38,44)
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n/an/a 1n/an/an/an/an/an/a



Sanofi-aventis R&D

Curated by ChEMBL


Assay Description
Binding affinity to CB1 receptor in rat brain synaptosomal membranes


Bioorg Med Chem Lett 20: 4573-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.017
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50323006
PNG
(1'-(5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1-(3...)
Show SMILES CS(=O)(=O)NCCCn1c(cc(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)N1CCC(CC1)(N1CCC(F)(F)CC1)C(N)=O
Show InChI InChI=1S/C32H36Cl3F2N5O4S/c1-47(45,46)39-13-2-14-42-27(20-25(24-8-7-23(34)19-26(24)35)28(42)21-3-5-22(33)6-4-21)29(43)40-15-9-31(10-16-40,30(38)44)41-17-11-32(36,37)12-18-41/h3-8,19-20,39H,2,9-18H2,1H3,(H2,38,44)
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n/an/a 1.40n/an/an/an/an/an/a



Sanofi-aventis R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CB1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 4573-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.017
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50323004
PNG
(1'-(5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1-(3...)
Show SMILES CS(=O)(=O)NCCCn1c(cc(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)N1CCC(CC1)(N1CCCCC1)C(N)=O
Show InChI InChI=1S/C32H38Cl3N5O4S/c1-45(43,44)37-14-5-17-40-28(30(41)38-18-12-32(13-19-38,31(36)42)39-15-3-2-4-16-39)21-26(25-11-10-24(34)20-27(25)35)29(40)22-6-8-23(33)9-7-22/h6-11,20-21,37H,2-5,12-19H2,1H3,(H2,36,42)
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n/an/a 1.40n/an/an/an/an/an/a



Sanofi-aventis R&D

Curated by ChEMBL


Assay Description
Binding affinity to CB1 receptor in rat brain synaptosomal membranes


Bioorg Med Chem Lett 20: 4573-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.017
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
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/a 2.5n/an/an/an/an/an/a



Sanofi-aventis R&D

Curated by ChEMBL


Assay Description
Binding affinity to CB1 receptor in rat brain synaptosomal membranes


Bioorg Med Chem Lett 20: 4573-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.017
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50323005
PNG
(1'-(5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1-(3...)
Show SMILES CC1(C)CCN(CC1)C1(CCN(CC1)C(=O)c1cc(c(-c2ccc(Cl)cc2)n1CCCNS(C)(=O)=O)-c1ccc(Cl)cc1Cl)C(N)=O
Show InChI InChI=1S/C34H42Cl3N5O4S/c1-33(2)11-19-41(20-12-33)34(32(38)44)13-17-40(18-14-34)31(43)29-22-27(26-10-9-25(36)21-28(26)37)30(23-5-7-24(35)8-6-23)42(29)16-4-15-39-47(3,45)46/h5-10,21-22,39H,4,11-20H2,1-3H3,(H2,38,44)
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n/an/a 4.30n/an/an/an/an/an/a



Sanofi-aventis R&D

Curated by ChEMBL


Assay Description
Binding affinity to CB1 receptor in rat brain synaptosomal membranes


Bioorg Med Chem Lett 20: 4573-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.017
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50323010
PNG
(1'-(5-(4-chlorophenyl)-1-(2-cyanoethyl)-4-(2,4-dic...)
Show SMILES NC(=O)C1(CCN(CC1)C(=O)c1cc(c(-c2ccc(Cl)cc2)n1CCC#N)-c1ccc(Cl)cc1Cl)N1CCCCC1
Show InChI InChI=1S/C31H32Cl3N5O2/c32-22-7-5-21(6-8-22)28-25(24-10-9-23(33)19-26(24)34)20-27(39(28)16-4-13-35)29(40)37-17-11-31(12-18-37,30(36)41)38-14-2-1-3-15-38/h5-10,19-20H,1-4,11-12,14-18H2,(H2,36,41)
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n/an/a 8n/an/an/an/an/an/a



Sanofi-aventis R&D

Curated by ChEMBL


Assay Description
Binding affinity to CB1 receptor in rat brain synaptosomal membranes


Bioorg Med Chem Lett 20: 4573-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.017
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50323008
PNG
(1-(5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1-met...)
Show SMILES Cn1c(cc(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)N1CCC(CC1)(N1CCOCC1)C(N)=O
Show InChI InChI=1S/C28H29Cl3N4O3/c1-33-24(26(36)34-10-8-28(9-11-34,27(32)37)35-12-14-38-15-13-35)17-22(21-7-6-20(30)16-23(21)31)25(33)18-2-4-19(29)5-3-18/h2-7,16-17H,8-15H2,1H3,(H2,32,37)
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n/an/a 34n/an/an/an/an/an/a



Sanofi-aventis R&D

Curated by ChEMBL


Assay Description
Binding affinity to CB1 receptor in rat brain synaptosomal membranes


Bioorg Med Chem Lett 20: 4573-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.017
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50323002
PNG
(5-(5-(4'-carbamoyl-1,4'-bipiperidine-1'-carbonyl)-...)
Show SMILES CC(C)(CCCn1c(cc(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)N1CCC(CC1)(N1CCCCC1)C(N)=O)C(O)=O
Show InChI InChI=1S/C35H41Cl3N4O4/c1-34(2,33(45)46)13-6-18-42-29(31(43)40-19-14-35(15-20-40,32(39)44)41-16-4-3-5-17-41)22-27(26-12-11-25(37)21-28(26)38)30(42)23-7-9-24(36)10-8-23/h7-12,21-22H,3-6,13-20H2,1-2H3,(H2,39,44)(H,45,46)
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n/an/a 160n/an/an/an/an/an/a



Sanofi-aventis R&D

Curated by ChEMBL


Assay Description
Binding affinity to CB1 receptor in rat brain synaptosomal membranes


Bioorg Med Chem Lett 20: 4573-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.017
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50323001
PNG
(3-(5-(4'-carbamoyl-1,4'-bipiperidine-1'-carbonyl)-...)
Show SMILES NC(=O)C1(CCN(CC1)C(=O)c1cc(c(-c2ccc(Cl)cc2)n1CCC(O)=O)-c1ccc(Cl)cc1Cl)N1CCCCC1
Show InChI InChI=1S/C31H33Cl3N4O4/c32-21-6-4-20(5-7-21)28-24(23-9-8-22(33)18-25(23)34)19-26(38(28)15-10-27(39)40)29(41)36-16-11-31(12-17-36,30(35)42)37-13-2-1-3-14-37/h4-9,18-19H,1-3,10-17H2,(H2,35,42)(H,39,40)
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n/an/a 180n/an/an/an/an/an/a



Sanofi-aventis R&D

Curated by ChEMBL


Assay Description
Binding affinity to CB1 receptor in rat brain synaptosomal membranes


Bioorg Med Chem Lett 20: 4573-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.017
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50323006
PNG
(1'-(5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1-(3...)
Show SMILES CS(=O)(=O)NCCCn1c(cc(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)N1CCC(CC1)(N1CCC(F)(F)CC1)C(N)=O
Show InChI InChI=1S/C32H36Cl3F2N5O4S/c1-47(45,46)39-13-2-14-42-27(20-25(24-8-7-23(34)19-26(24)35)28(42)21-3-5-22(33)6-4-21)29(43)40-15-9-31(10-16-40,30(38)44)41-17-11-32(36,37)12-18-41/h3-8,19-20,39H,2,9-18H2,1H3,(H2,38,44)
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n/an/an/an/a 15n/an/an/an/a



Sanofi-aventis R&D

Curated by ChEMBL


Assay Description
Antagonist activity at CB1 receptor in forskolin-stimulated human U373-MG cells assessed as inhibition of CP-55940-induced cAMP accumulation


Bioorg Med Chem Lett 20: 4573-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.017
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%