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BDBM50448495 CHEMBL3126836

SMILES: COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1C2CC1CN(Cc1ccccc1)C2)C(=O)NS(=O)(=O)N(C)C

InChI Key: InChIKey=OWKZVJNUMQYDCJ-UHFFFAOYSA-N

Data: 5 EC50

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50448495   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50448495
PNG
(CHEMBL3126836)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1C2CC1CN(Cc1ccccc1)C2)C(=O)NS(=O)(=O)N(C)C
Show InChI InChI=1S/C41H47N5O5S/c1-43(2)52(49,50)42-39(47)28-14-16-33-36(18-28)45-25-41(40(48)46-29-19-30(46)24-44(23-29)22-26-10-6-4-7-11-26)21-35(41)34-20-31(51-3)15-17-32(34)38(45)37(33)27-12-8-5-9-13-27/h4,6-7,10-11,14-18,20,27,29-30,35H,5,8-9,12-13,19,21-25H2,1-3H3,(H,42,47)
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n/an/an/an/a>1.30E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes after 30 mins in presence of NADPH


J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50448495
PNG
(CHEMBL3126836)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1C2CC1CN(Cc1ccccc1)C2)C(=O)NS(=O)(=O)N(C)C
Show InChI InChI=1S/C41H47N5O5S/c1-43(2)52(49,50)42-39(47)28-14-16-33-36(18-28)45-25-41(40(48)46-29-19-30(46)24-44(23-29)22-26-10-6-4-7-11-26)21-35(41)34-20-31(51-3)15-17-32(34)38(45)37(33)27-12-8-5-9-13-27/h4,6-7,10-11,14-18,20,27,29-30,35H,5,8-9,12-13,19,21-25H2,1-3H3,(H,42,47)
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n/an/an/an/a>4.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes after 30 mins in presence of NADPH


J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Pregnane X receptor


(Homo sapiens (Human))
BDBM50448495
PNG
(CHEMBL3126836)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1C2CC1CN(Cc1ccccc1)C2)C(=O)NS(=O)(=O)N(C)C
Show InChI InChI=1S/C41H47N5O5S/c1-43(2)52(49,50)42-39(47)28-14-16-33-36(18-28)45-25-41(40(48)46-29-19-30(46)24-44(23-29)22-26-10-6-4-7-11-26)21-35(41)34-20-31(51-3)15-17-32(34)38(45)37(33)27-12-8-5-9-13-27/h4,6-7,10-11,14-18,20,27,29-30,35H,5,8-9,12-13,19,21-25H2,1-3H3,(H,42,47)
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n/an/an/an/a 2.00E+3n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay


J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50448495
PNG
(CHEMBL3126836)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1C2CC1CN(Cc1ccccc1)C2)C(=O)NS(=O)(=O)N(C)C
Show InChI InChI=1S/C41H47N5O5S/c1-43(2)52(49,50)42-39(47)28-14-16-33-36(18-28)45-25-41(40(48)46-29-19-30(46)24-44(23-29)22-26-10-6-4-7-11-26)21-35(41)34-20-31(51-3)15-17-32(34)38(45)37(33)27-12-8-5-9-13-27/h4,6-7,10-11,14-18,20,27,29-30,35H,5,8-9,12-13,19,21-25H2,1-3H3,(H,42,47)
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PubMed
n/an/an/an/a 7.00E+3n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes after 30 mins in presence of NADPH


J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50448495
PNG
(CHEMBL3126836)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1C2CC1CN(Cc1ccccc1)C2)C(=O)NS(=O)(=O)N(C)C
Show InChI InChI=1S/C41H47N5O5S/c1-43(2)52(49,50)42-39(47)28-14-16-33-36(18-28)45-25-41(40(48)46-29-19-30(46)24-44(23-29)22-26-10-6-4-7-11-26)21-35(41)34-20-31(51-3)15-17-32(34)38(45)37(33)27-12-8-5-9-13-27/h4,6-7,10-11,14-18,20,27,29-30,35H,5,8-9,12-13,19,21-25H2,1-3H3,(H,42,47)
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PubMed
n/an/an/an/a 3.10E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes after 30 mins in presence of NADPH


J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair