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BDBM50042590 CHEMBL3353863

SMILES: CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2c2ccc(Cl)cc2)no1

InChI Key: InChIKey=BAUZVWBSZFLVIL-YQTOOIBONA-N

Data: 5 IC50  7 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 50042590   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50042590
PNG
(CHEMBL3353863)
Show SMILES CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2c2ccc(Cl)cc2)no1 |r|
Show InChI InChI=1/C18H22ClN3O2/c1-18(2,3)15-11-16(21-24-15)20-17(23)14-5-4-10-22(14)13-8-6-12(19)7-9-13/h6-9,11,14H,4-5,10H2,1-3H3,(H,20,21,23)/t14-/s2
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n/an/a>5.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 25: 581-6 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.019
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50042590
PNG
(CHEMBL3353863)
Show SMILES CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2c2ccc(Cl)cc2)no1 |r|
Show InChI InChI=1/C18H22ClN3O2/c1-18(2,3)15-11-16(21-24-15)20-17(23)14-5-4-10-22(14)13-8-6-12(19)7-9-13/h6-9,11,14H,4-5,10H2,1-3H3,(H,20,21,23)/t14-/s2
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n/an/a 3.10E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 (unknown origin)


Bioorg Med Chem Lett 25: 581-6 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.019
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50042590
PNG
(CHEMBL3353863)
Show SMILES CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2c2ccc(Cl)cc2)no1 |r|
Show InChI InChI=1/C18H22ClN3O2/c1-18(2,3)15-11-16(21-24-15)20-17(23)14-5-4-10-22(14)13-8-6-12(19)7-9-13/h6-9,11,14H,4-5,10H2,1-3H3,(H,20,21,23)/t14-/s2
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n/an/a 4.60E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 25: 581-6 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.019
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50042590
PNG
(CHEMBL3353863)
Show SMILES CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2c2ccc(Cl)cc2)no1 |r|
Show InChI InChI=1/C18H22ClN3O2/c1-18(2,3)15-11-16(21-24-15)20-17(23)14-5-4-10-22(14)13-8-6-12(19)7-9-13/h6-9,11,14H,4-5,10H2,1-3H3,(H,20,21,23)/t14-/s2
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n/an/an/an/a 0.200n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 3...


Bioorg Med Chem Lett 25: 587-92 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.031
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50042590
PNG
(CHEMBL3353863)
Show SMILES CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2c2ccc(Cl)cc2)no1 |r|
Show InChI InChI=1/C18H22ClN3O2/c1-18(2,3)15-11-16(21-24-15)20-17(23)14-5-4-10-22(14)13-8-6-12(19)7-9-13/h6-9,11,14H,4-5,10H2,1-3H3,(H,20,21,23)/t14-/s2
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n/an/an/an/a 0.190n/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins


Bioorg Med Chem Lett 25: 581-6 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.019
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50042590
PNG
(CHEMBL3353863)
Show SMILES CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2c2ccc(Cl)cc2)no1 |r|
Show InChI InChI=1/C18H22ClN3O2/c1-18(2,3)15-11-16(21-24-15)20-17(23)14-5-4-10-22(14)13-8-6-12(19)7-9-13/h6-9,11,14H,4-5,10H2,1-3H3,(H,20,21,23)/t14-/s2
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n/an/an/an/a 2.60E+3n/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


Bioorg Med Chem Lett 25: 575-80 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.033
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50042590
PNG
(CHEMBL3353863)
Show SMILES CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2c2ccc(Cl)cc2)no1 |r|
Show InChI InChI=1/C18H22ClN3O2/c1-18(2,3)15-11-16(21-24-15)20-17(23)14-5-4-10-22(14)13-8-6-12(19)7-9-13/h6-9,11,14H,4-5,10H2,1-3H3,(H,20,21,23)/t14-/s2
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n/an/an/an/a 3n/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Displacement of [3H]-WIN-55,212-2 from human CB2 receptor expressed in HEK293 cell membranes cells by SPA


Bioorg Med Chem Lett 25: 581-6 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.019
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50042590
PNG
(CHEMBL3353863)
Show SMILES CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2c2ccc(Cl)cc2)no1 |r|
Show InChI InChI=1/C18H22ClN3O2/c1-18(2,3)15-11-16(21-24-15)20-17(23)14-5-4-10-22(14)13-8-6-12(19)7-9-13/h6-9,11,14H,4-5,10H2,1-3H3,(H,20,21,23)/t14-/s2
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n/an/an/an/a 2.60E+3n/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins


Bioorg Med Chem Lett 25: 581-6 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.019
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50042590
PNG
(CHEMBL3353863)
Show SMILES CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2c2ccc(Cl)cc2)no1 |r|
Show InChI InChI=1/C18H22ClN3O2/c1-18(2,3)15-11-16(21-24-15)20-17(23)14-5-4-10-22(14)13-8-6-12(19)7-9-13/h6-9,11,14H,4-5,10H2,1-3H3,(H,20,21,23)/t14-/s2
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n/an/a 630n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


Bioorg Med Chem Lett 25: 581-6 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.019
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50042590
PNG
(CHEMBL3353863)
Show SMILES CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2c2ccc(Cl)cc2)no1 |r|
Show InChI InChI=1/C18H22ClN3O2/c1-18(2,3)15-11-16(21-24-15)20-17(23)14-5-4-10-22(14)13-8-6-12(19)7-9-13/h6-9,11,14H,4-5,10H2,1-3H3,(H,20,21,23)/t14-/s2
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n/an/a>5.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Bioorg Med Chem Lett 25: 581-6 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.019
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50042590
PNG
(CHEMBL3353863)
Show SMILES CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2c2ccc(Cl)cc2)no1 |r|
Show InChI InChI=1/C18H22ClN3O2/c1-18(2,3)15-11-16(21-24-15)20-17(23)14-5-4-10-22(14)13-8-6-12(19)7-9-13/h6-9,11,14H,4-5,10H2,1-3H3,(H,20,21,23)/t14-/s2
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n/an/an/an/a 0.190n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins


Bioorg Med Chem Lett 25: 575-80 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.033
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50042590
PNG
(CHEMBL3353863)
Show SMILES CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2c2ccc(Cl)cc2)no1 |r|
Show InChI InChI=1/C18H22ClN3O2/c1-18(2,3)15-11-16(21-24-15)20-17(23)14-5-4-10-22(14)13-8-6-12(19)7-9-13/h6-9,11,14H,4-5,10H2,1-3H3,(H,20,21,23)/t14-/s2
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n/an/an/an/a 30n/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP-55,940 from human CB1 receptor expressed in HEK293 cell membranes cells by SPA


Bioorg Med Chem Lett 25: 581-6 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.019
More data for this
Ligand-Target Pair