BDBM50239037 CHEMBL4100866

SMILES: Clc1ccc(Oc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(Cl)c1

InChI Key: InChIKey=WZIWFRGFPDGUDG-UHFFFAOYSA-N

Data: 11 IC50

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 11 hits for monomerid = 50239037   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50239037 (CHEMBL4100866) Show SMILES Clc1ccc(Oc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(Cl)c1 Show InChI InChI=1S/C20H12Cl2N2O2/c21-13-7-10-18(16(22)11-13)26-14-8-5-12(6-9-14)19-23-17-4-2-1-3-15(17)20(25)24-19/h1-11H,(H,23,24,25)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Birla Institute of Technology Curated by ChEMBL					Assay Description Inhibition of human CYP1A2 expressed in yeast microsomal membranes using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin/7-ethoxy-methyloxy-3-cyanocoumari...				Eur J Med Chem 130: 320-327 (2017) Article DOI: 10.1016/j.ejmech.2017.02.032 BindingDB Entry DOI: 10.7270/Q2JQ139G
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50239037 (CHEMBL4100866) Show SMILES Clc1ccc(Oc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(Cl)c1 Show InChI InChI=1S/C20H12Cl2N2O2/c21-13-7-10-18(16(22)11-13)26-14-8-5-12(6-9-14)19-23-17-4-2-1-3-15(17)20(25)24-19/h1-11H,(H,23,24,25)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Birla Institute of Technology Curated by ChEMBL					Assay Description Inhibition of human CYP2D6 expressed in yeast microsomal membranes using 7-ethoxy-methyloxy-3-cyanocoumarin as substrate by fluorescence assay				Eur J Med Chem 130: 320-327 (2017) Article DOI: 10.1016/j.ejmech.2017.02.032 BindingDB Entry DOI: 10.7270/Q2JQ139G
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50239037 (CHEMBL4100866) Show SMILES Clc1ccc(Oc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(Cl)c1 Show InChI InChI=1S/C20H12Cl2N2O2/c21-13-7-10-18(16(22)11-13)26-14-8-5-12(6-9-14)19-23-17-4-2-1-3-15(17)20(25)24-19/h1-11H,(H,23,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Birla Institute of Technology Curated by ChEMBL					Assay Description Inhibition of human CYP3A4 expressed in yeast microsomal membranes using dibenzylfluorescein as substrate by fluorescence assay				Eur J Med Chem 130: 320-327 (2017) Article DOI: 10.1016/j.ejmech.2017.02.032 BindingDB Entry DOI: 10.7270/Q2JQ139G
					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50239037 (CHEMBL4100866) Show SMILES Clc1ccc(Oc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(Cl)c1 Show InChI InChI=1S/C20H12Cl2N2O2/c21-13-7-10-18(16(22)11-13)26-14-8-5-12(6-9-14)19-23-17-4-2-1-3-15(17)20(25)24-19/h1-11H,(H,23,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Birla Institute of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant human CYP1A1 expressed in yeast cells using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin as substrate by fluorescence assay				Eur J Med Chem 130: 320-327 (2017) Article DOI: 10.1016/j.ejmech.2017.02.032 BindingDB Entry DOI: 10.7270/Q2JQ139G
					More data for this Ligand-Target Pair
Cytochrome P450 1B1 (Homo sapiens (Human))	BDBM50239037 (CHEMBL4100866) Show SMILES Clc1ccc(Oc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(Cl)c1 Show InChI InChI=1S/C20H12Cl2N2O2/c21-13-7-10-18(16(22)11-13)26-14-8-5-12(6-9-14)19-23-17-4-2-1-3-15(17)20(25)24-19/h1-11H,(H,23,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	66	n/a	n/a	n/a	n/a	n/a	n/a
Birla Institute of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant human CYP1B1 expressed in yeast cells using 7-ethoxyresorufin as substrate by fluorescence assay				Eur J Med Chem 130: 320-327 (2017) Article DOI: 10.1016/j.ejmech.2017.02.032 BindingDB Entry DOI: 10.7270/Q2JQ139G
					More data for this Ligand-Target Pair
Cytochrome P450 1B1 (Homo sapiens (Human))	BDBM50239037 (CHEMBL4100866) Show SMILES Clc1ccc(Oc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(Cl)c1 Show InChI InChI=1S/C20H12Cl2N2O2/c21-13-7-10-18(16(22)11-13)26-14-8-5-12(6-9-14)19-23-17-4-2-1-3-15(17)20(25)24-19/h1-11H,(H,23,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Birla Institute of Technology Curated by ChEMBL					Assay Description Inhibition of human CYP1B1 expressed in yeast microsomal membranes using 7-ethoxyresorufin as substrate by fluorescence assay				Eur J Med Chem 130: 320-327 (2017) Article DOI: 10.1016/j.ejmech.2017.02.032 BindingDB Entry DOI: 10.7270/Q2JQ139G
					More data for this Ligand-Target Pair
Cytochrome P450 1B1 (Homo sapiens (Human))	BDBM50239037 (CHEMBL4100866) Show SMILES Clc1ccc(Oc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(Cl)c1 Show InChI InChI=1S/C20H12Cl2N2O2/c21-13-7-10-18(16(22)11-13)26-14-8-5-12(6-9-14)19-23-17-4-2-1-3-15(17)20(25)24-19/h1-11H,(H,23,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	149	n/a	n/a	n/a	n/a	n/a	n/a
Birla Institute of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant human liver CYP1B1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substr...				Eur J Med Chem 130: 320-327 (2017) Article DOI: 10.1016/j.ejmech.2017.02.032 BindingDB Entry DOI: 10.7270/Q2JQ139G
					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50239037 (CHEMBL4100866) Show SMILES Clc1ccc(Oc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(Cl)c1 Show InChI InChI=1S/C20H12Cl2N2O2/c21-13-7-10-18(16(22)11-13)26-14-8-5-12(6-9-14)19-23-17-4-2-1-3-15(17)20(25)24-19/h1-11H,(H,23,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.43E+4	n/a	n/a	n/a	n/a	n/a	n/a
Birla Institute of Technology Curated by ChEMBL					Assay Description Inhibition of human CYP1A1 expressed in yeast microsomal membranes using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin as substrate by fluorescence assa...				Eur J Med Chem 130: 320-327 (2017) Article DOI: 10.1016/j.ejmech.2017.02.032 BindingDB Entry DOI: 10.7270/Q2JQ139G
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50239037 (CHEMBL4100866) Show SMILES Clc1ccc(Oc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(Cl)c1 Show InChI InChI=1S/C20H12Cl2N2O2/c21-13-7-10-18(16(22)11-13)26-14-8-5-12(6-9-14)19-23-17-4-2-1-3-15(17)20(25)24-19/h1-11H,(H,23,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Birla Institute of Technology Curated by ChEMBL					Assay Description Inhibition of human CYP2C9 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate by fluorescence assay				Eur J Med Chem 130: 320-327 (2017) Article DOI: 10.1016/j.ejmech.2017.02.032 BindingDB Entry DOI: 10.7270/Q2JQ139G
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50239037 (CHEMBL4100866) Show SMILES Clc1ccc(Oc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(Cl)c1 Show InChI InChI=1S/C20H12Cl2N2O2/c21-13-7-10-18(16(22)11-13)26-14-8-5-12(6-9-14)19-23-17-4-2-1-3-15(17)20(25)24-19/h1-11H,(H,23,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Birla Institute of Technology Curated by ChEMBL					Assay Description Inhibition of human CYP2C19 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate by fluorescence assay				Eur J Med Chem 130: 320-327 (2017) Article DOI: 10.1016/j.ejmech.2017.02.032 BindingDB Entry DOI: 10.7270/Q2JQ139G
					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50239037 (CHEMBL4100866) Show SMILES Clc1ccc(Oc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(Cl)c1 Show InChI InChI=1S/C20H12Cl2N2O2/c21-13-7-10-18(16(22)11-13)26-14-8-5-12(6-9-14)19-23-17-4-2-1-3-15(17)20(25)24-19/h1-11H,(H,23,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.09E+3	n/a	n/a	n/a	n/a	n/a	n/a
Birla Institute of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant human liver CYP1A1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substr...				Eur J Med Chem 130: 320-327 (2017) Article DOI: 10.1016/j.ejmech.2017.02.032 BindingDB Entry DOI: 10.7270/Q2JQ139G
					More data for this Ligand-Target Pair