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PubMed code 26529344

Compile data set for download or QSAR
Found 22 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


(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 |r|
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 4.90n/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Positive allosteric modulator activity at human CB1R expressed in CHO cells assessed as enhanced binding of [3H]CP55,940 after 60 mins by liquid scin...


J Med Chem 59: 44-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01303
BindingDB Entry DOI: 10.7270/Q2Z03C57
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50500805
PNG
(CHEMBL3759542)
Show SMILES O=C(Nc1ccc(cc1)N=C=S)Nc1cccc(c1)-c1cccc(n1)N1CCCC1
Show InChI InChI=1S/C23H21N5OS/c29-23(25-19-11-9-18(10-12-19)24-16-30)26-20-6-3-5-17(15-20)21-7-4-8-22(27-21)28-13-1-2-14-28/h3-12,15H,1-2,13-14H2,(H2,25,26,29)
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n/an/an/an/a 43n/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Negative allosteric modulator activity at human CB1R expressed in CHO-K1 cells assessed as inhibition of CP55,940-induced beta-arrestin recruitment p...


J Med Chem 59: 44-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01303
BindingDB Entry DOI: 10.7270/Q2Z03C57
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50500799
PNG
(CHEMBL3758877)
Show SMILES CCc1c([nH]c2ccc(cc12)N=C=S)C(=O)NCCc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C25H28N4OS/c1-2-21-22-16-19(27-17-31)8-11-23(22)28-24(21)25(30)26-13-12-18-6-9-20(10-7-18)29-14-4-3-5-15-29/h6-11,16,28H,2-5,12-15H2,1H3,(H,26,30)
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n/an/an/an/a 20n/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Positive allosteric modulator activity at human CB1R expressed in CHO cells assessed as enhanced binding of [3H]CP55,940 after 60 mins by liquid scin...


J Med Chem 59: 44-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01303
BindingDB Entry DOI: 10.7270/Q2Z03C57
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50500800
PNG
(CHEMBL3758973)
Show SMILES O=C(Nc1ccc(cc1)C(=O)c1ccccc1)Nc1cccc(c1)-c1cccc(n1)N1CCCC1
Show InChI InChI=1S/C29H26N4O2/c34-28(21-8-2-1-3-9-21)22-14-16-24(17-15-22)30-29(35)31-25-11-6-10-23(20-25)26-12-7-13-27(32-26)33-18-4-5-19-33/h1-3,6-17,20H,4-5,18-19H2,(H2,30,31,35)
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n/an/an/an/a>1.00E+4n/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Negative allosteric modulator activity at human CB1R expressed in CHO-K1 cells assessed as effect on CP55,940-induced inhibition of forskolin-induced...


J Med Chem 59: 44-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01303
BindingDB Entry DOI: 10.7270/Q2Z03C57
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50500801
PNG
(CHEMBL3758325)
Show SMILES [N-]=[N+]=Nc1ccc(NC(=O)Nc2cccc(c2)-c2cccc(n2)N2CCCC2)cc1
Show InChI InChI=1S/C22H21N7O/c23-28-27-18-11-9-17(10-12-18)24-22(30)25-19-6-3-5-16(15-19)20-7-4-8-21(26-20)29-13-1-2-14-29/h3-12,15H,1-2,13-14H2,(H2,24,25,30)
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n/an/an/an/a 166n/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Negative allosteric modulator activity at human CB1R expressed in CHO-K1 cells assessed as effect on CP55,940-induced inhibition of forskolin-induced...


J Med Chem 59: 44-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01303
BindingDB Entry DOI: 10.7270/Q2Z03C57
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50389939
PNG
(CHEMBL1553629)
Show SMILES CCc1c([nH]c2ccc(Cl)cc12)C(=O)NCCc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C24H28ClN3O/c1-2-20-21-16-18(25)8-11-22(21)27-23(20)24(29)26-13-12-17-6-9-19(10-7-17)28-14-4-3-5-15-28/h6-11,16,27H,2-5,12-15H2,1H3,(H,26,29)
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n/an/an/an/a 9.10n/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Negative allosteric modulator activity at human CB1R expressed in CHO-K1 cells assessed as inhibition of CP55,940-induced beta-arrestin recruitment p...


J Med Chem 59: 44-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01303
BindingDB Entry DOI: 10.7270/Q2Z03C57
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50500799
PNG
(CHEMBL3758877)
Show SMILES CCc1c([nH]c2ccc(cc12)N=C=S)C(=O)NCCc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C25H28N4OS/c1-2-21-22-16-19(27-17-31)8-11-23(22)28-24(21)25(30)26-13-12-18-6-9-20(10-7-18)29-14-4-3-5-15-29/h6-11,16,28H,2-5,12-15H2,1H3,(H,26,30)
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n/an/an/an/a 174n/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Negative allosteric modulator activity at human CB1R expressed in CHO-K1 cells assessed as effect on CP55,940-induced inhibition of forskolin-induced...


J Med Chem 59: 44-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01303
BindingDB Entry DOI: 10.7270/Q2Z03C57
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50500801
PNG
(CHEMBL3758325)
Show SMILES [N-]=[N+]=Nc1ccc(NC(=O)Nc2cccc(c2)-c2cccc(n2)N2CCCC2)cc1
Show InChI InChI=1S/C22H21N7O/c23-28-27-18-11-9-17(10-12-18)24-22(30)25-19-6-3-5-16(15-19)20-7-4-8-21(26-20)29-13-1-2-14-29/h3-12,15H,1-2,13-14H2,(H2,24,25,30)
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n/an/an/an/a 28n/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Negative allosteric modulator activity at human CB1R expressed in CHO-K1 cells assessed as inhibition of CP55,940-induced beta-arrestin recruitment p...


J Med Chem 59: 44-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01303
BindingDB Entry DOI: 10.7270/Q2Z03C57
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50500799
PNG
(CHEMBL3758877)
Show SMILES CCc1c([nH]c2ccc(cc12)N=C=S)C(=O)NCCc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C25H28N4OS/c1-2-21-22-16-19(27-17-31)8-11-23(22)28-24(21)25(30)26-13-12-18-6-9-20(10-7-18)29-14-4-3-5-15-29/h6-11,16,28H,2-5,12-15H2,1H3,(H,26,30)
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n/an/an/an/a 2.10n/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Negative allosteric modulator activity at human CB1R expressed in CHO-K1 cells assessed as inhibition of CP55,940-induced beta-arrestin recruitment p...


J Med Chem 59: 44-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01303
BindingDB Entry DOI: 10.7270/Q2Z03C57
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50500802
PNG
(CHEMBL3758782)
Show SMILES Clc1ccc2[nH]c(C(=O)NCCc3ccc(cc3)N3CCCCC3)c(CCN=C=S)c2c1
Show InChI InChI=1S/C25H27ClN4OS/c26-19-6-9-23-22(16-19)21(11-12-27-17-32)24(29-23)25(31)28-13-10-18-4-7-20(8-5-18)30-14-2-1-3-15-30/h4-9,16,29H,1-3,10-15H2,(H,28,31)
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n/an/an/an/a>1.00E+4n/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Negative allosteric modulator activity at human CB1R expressed in CHO-K1 cells assessed as effect on CP55,940-induced inhibition of forskolin-induced...


J Med Chem 59: 44-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01303
BindingDB Entry DOI: 10.7270/Q2Z03C57
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50500803
PNG
(CHEMBL3758424)
Show SMILES Clc1ccc2[nH]c(C(=O)NCCc3ccc(cc3)N3CCCCC3)c(CCN=[N+]=[N-])c2c1
Show InChI InChI=1S/C24H27ClN6O/c25-18-6-9-22-21(16-18)20(11-13-28-30-26)23(29-22)24(32)27-12-10-17-4-7-19(8-5-17)31-14-2-1-3-15-31/h4-9,16,29H,1-3,10-15H2,(H,27,32)
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n/an/an/an/a 1.12E+3n/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Negative allosteric modulator activity at human CB1R expressed in CHO-K1 cells assessed as effect on CP55,940-induced inhibition of forskolin-induced...


J Med Chem 59: 44-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01303
BindingDB Entry DOI: 10.7270/Q2Z03C57
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50500802
PNG
(CHEMBL3758782)
Show SMILES Clc1ccc2[nH]c(C(=O)NCCc3ccc(cc3)N3CCCCC3)c(CCN=C=S)c2c1
Show InChI InChI=1S/C25H27ClN4OS/c26-19-6-9-23-22(16-19)21(11-12-27-17-32)24(29-23)25(31)28-13-10-18-4-7-20(8-5-18)30-14-2-1-3-15-30/h4-9,16,29H,1-3,10-15H2,(H,28,31)
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n/an/an/an/a 209n/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Negative allosteric modulator activity at human CB1R expressed in CHO-K1 cells assessed as inhibition of CP55,940-induced beta-arrestin recruitment p...


J Med Chem 59: 44-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01303
BindingDB Entry DOI: 10.7270/Q2Z03C57
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50389939
PNG
(CHEMBL1553629)
Show SMILES CCc1c([nH]c2ccc(Cl)cc12)C(=O)NCCc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C24H28ClN3O/c1-2-20-21-16-18(25)8-11-22(21)27-23(20)24(29)26-13-12-17-6-9-19(10-7-17)28-14-4-3-5-15-28/h6-11,16,27H,2-5,12-15H2,1H3,(H,26,29)
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n/an/an/an/a 324n/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Negative allosteric modulator activity at human CB1R expressed in CHO-K1 cells assessed as effect on CP55,940-induced inhibition of forskolin-induced...


J Med Chem 59: 44-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01303
BindingDB Entry DOI: 10.7270/Q2Z03C57
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50500805
PNG
(CHEMBL3759542)
Show SMILES O=C(Nc1ccc(cc1)N=C=S)Nc1cccc(c1)-c1cccc(n1)N1CCCC1
Show InChI InChI=1S/C23H21N5OS/c29-23(25-19-11-9-18(10-12-19)24-16-30)26-20-6-3-5-17(15-20)21-7-4-8-22(27-21)28-13-1-2-14-28/h3-12,15H,1-2,13-14H2,(H2,25,26,29)
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n/an/an/an/a 118n/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Negative allosteric modulator activity at human CB1R expressed in CHO-K1 cells assessed as effect on CP55,940-induced inhibition of forskolin-induced...


J Med Chem 59: 44-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01303
BindingDB Entry DOI: 10.7270/Q2Z03C57
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50389939
PNG
(CHEMBL1553629)
Show SMILES CCc1c([nH]c2ccc(Cl)cc12)C(=O)NCCc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C24H28ClN3O/c1-2-20-21-16-18(25)8-11-22(21)27-23(20)24(29)26-13-12-17-6-9-19(10-7-17)28-14-4-3-5-15-28/h6-11,16,27H,2-5,12-15H2,1H3,(H,26,29)
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n/an/an/an/a 83n/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Positive allosteric modulator activity at human CB1R expressed in CHO cells assessed as enhanced binding of [3H]CP55,940 after 60 mins by liquid scin...


J Med Chem 59: 44-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01303
BindingDB Entry DOI: 10.7270/Q2Z03C57
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50500804
PNG
(CHEMBL3758817)
Show SMILES CCc1c([nH]c2ccc(cc12)N=[N+]=[N-])C(=O)NCCc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C24H28N6O/c1-2-20-21-16-18(28-29-25)8-11-22(21)27-23(20)24(31)26-13-12-17-6-9-19(10-7-17)30-14-4-3-5-15-30/h6-11,16,27H,2-5,12-15H2,1H3,(H,26,31)
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n/an/an/an/a 389n/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Negative allosteric modulator activity at human CB1R expressed in CHO-K1 cells assessed as effect on CP55,940-induced inhibition of forskolin-induced...


J Med Chem 59: 44-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01303
BindingDB Entry DOI: 10.7270/Q2Z03C57
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50500800
PNG
(CHEMBL3758973)
Show SMILES O=C(Nc1ccc(cc1)C(=O)c1ccccc1)Nc1cccc(c1)-c1cccc(n1)N1CCCC1
Show InChI InChI=1S/C29H26N4O2/c34-28(21-8-2-1-3-9-21)22-14-16-24(17-15-22)30-29(35)31-25-11-6-10-23(20-25)26-12-7-13-27(32-26)33-18-4-5-19-33/h1-3,6-17,20H,4-5,18-19H2,(H2,30,31,35)
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n/an/an/an/a 683n/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Negative allosteric modulator activity at human CB1R expressed in CHO-K1 cells assessed as inhibition of CP55,940-induced beta-arrestin recruitment p...


J Med Chem 59: 44-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01303
BindingDB Entry DOI: 10.7270/Q2Z03C57
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50500803
PNG
(CHEMBL3758424)
Show SMILES Clc1ccc2[nH]c(C(=O)NCCc3ccc(cc3)N3CCCCC3)c(CCN=[N+]=[N-])c2c1
Show InChI InChI=1S/C24H27ClN6O/c25-18-6-9-22-21(16-18)20(11-13-28-30-26)23(29-22)24(32)27-12-10-17-4-7-19(8-5-17)31-14-2-1-3-15-31/h4-9,16,29H,1-3,10-15H2,(H,27,32)
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n/an/an/an/a 64n/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Negative allosteric modulator activity at human CB1R expressed in CHO-K1 cells assessed as inhibition of CP55,940-induced beta-arrestin recruitment p...


J Med Chem 59: 44-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01303
BindingDB Entry DOI: 10.7270/Q2Z03C57
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50500804
PNG
(CHEMBL3758817)
Show SMILES CCc1c([nH]c2ccc(cc12)N=[N+]=[N-])C(=O)NCCc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C24H28N6O/c1-2-20-21-16-18(28-29-25)8-11-22(21)27-23(20)24(31)26-13-12-17-6-9-19(10-7-17)30-14-4-3-5-15-30/h6-11,16,27H,2-5,12-15H2,1H3,(H,26,31)
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n/an/an/an/a 28n/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Negative allosteric modulator activity at human CB1R expressed in CHO-K1 cells assessed as inhibition of CP55,940-induced beta-arrestin recruitment p...


J Med Chem 59: 44-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01303
BindingDB Entry DOI: 10.7270/Q2Z03C57
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50023629
PNG
(CHEMBL3341861)
Show SMILES Clc1ccc(NC(=O)Nc2cccc(c2)-c2cccc(n2)N2CCCC2)cc1
Show InChI InChI=1S/C22H21ClN4O/c23-17-9-11-18(12-10-17)24-22(28)25-19-6-3-5-16(15-19)20-7-4-8-21(26-20)27-13-1-2-14-27/h3-12,15H,1-2,13-14H2,(H2,24,25,28)
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n/an/an/an/a 71n/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Negative allosteric modulator activity at human CB1R expressed in CHO-K1 cells assessed as effect on CP55,940-induced inhibition of forskolin-induced...


J Med Chem 59: 44-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01303
BindingDB Entry DOI: 10.7270/Q2Z03C57
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Mus musculus (Mouse))
BDBM50500799
PNG
(CHEMBL3758877)
Show SMILES CCc1c([nH]c2ccc(cc12)N=C=S)C(=O)NCCc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C25H28N4OS/c1-2-21-22-16-19(27-17-31)8-11-23(22)28-24(21)25(30)26-13-12-18-6-9-20(10-7-18)29-14-4-3-5-15-29/h6-11,16,28H,2-5,12-15H2,1H3,(H,26,30)
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n/an/an/an/a 27n/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Activity at CB1R in mouse brain membranes assessed as inhibition of CP55,940-induced [35S]GTPgammaS binding preincubated for 60 mins prior to [35S]GT...


J Med Chem 59: 44-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01303
BindingDB Entry DOI: 10.7270/Q2Z03C57
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50023629
PNG
(CHEMBL3341861)
Show SMILES Clc1ccc(NC(=O)Nc2cccc(c2)-c2cccc(n2)N2CCCC2)cc1
Show InChI InChI=1S/C22H21ClN4O/c23-17-9-11-18(12-10-17)24-22(28)25-19-6-3-5-16(15-19)20-7-4-8-21(26-20)27-13-1-2-14-27/h3-12,15H,1-2,13-14H2,(H2,24,25,28)
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n/an/an/an/a 3.80n/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Negative allosteric modulator activity at human CB1R expressed in CHO-K1 cells assessed as inhibition of CP55,940-induced beta-arrestin recruitment p...


J Med Chem 59: 44-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01303
BindingDB Entry DOI: 10.7270/Q2Z03C57
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%