BDBM50366399 CHEMBL4168669

SMILES: Cl.Cl.NCc1ccc(s1)-c1cnccc1-c1ccco1

InChI Key: InChIKey=JKVVRUCDMYWVRX-UHFFFAOYSA-N

Data: 9 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 9 hits for monomerid = 50366399   

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 2E1 (Homo sapiens (Human))	BDBM50366399 (CHEMBL4168669) Show SMILES Cl.Cl.NCc1ccc(s1)-c1cnccc1-c1ccco1 Show InChI InChI=1S/C14H12N2OS/c15-8-10-3-4-14(18-10)12-9-16-6-5-11(12)13-2-1-7-17-13/h1-7,9H,8,15H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Washington State University Curated by ChEMBL					Assay Description Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by addition of NADPH-regenerating sy...				J Med Chem 61: 7065-7086 (2018) Article DOI: 10.1021/acs.jmedchem.8b00084 BindingDB Entry DOI: 10.7270/Q2QN69B5
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50366399 (CHEMBL4168669) Show SMILES Cl.Cl.NCc1ccc(s1)-c1cnccc1-c1ccco1 Show InChI InChI=1S/C14H12N2OS/c15-8-10-3-4-14(18-10)12-9-16-6-5-11(12)13-2-1-7-17-13/h1-7,9H,8,15H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Washington State University Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by addition of NADPH-regenerating syste...				J Med Chem 61: 7065-7086 (2018) Article DOI: 10.1021/acs.jmedchem.8b00084 BindingDB Entry DOI: 10.7270/Q2QN69B5
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50366399 (CHEMBL4168669) Show SMILES Cl.Cl.NCc1ccc(s1)-c1cnccc1-c1ccco1 Show InChI InChI=1S/C14H12N2OS/c15-8-10-3-4-14(18-10)12-9-16-6-5-11(12)13-2-1-7-17-13/h1-7,9H,8,15H2	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Washington State University Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by addition of NADPH-regenerating...				J Med Chem 61: 7065-7086 (2018) Article DOI: 10.1021/acs.jmedchem.8b00084 BindingDB Entry DOI: 10.7270/Q2QN69B5
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50366399 (CHEMBL4168669) Show SMILES Cl.Cl.NCc1ccc(s1)-c1cnccc1-c1ccco1 Show InChI InChI=1S/C14H12N2OS/c15-8-10-3-4-14(18-10)12-9-16-6-5-11(12)13-2-1-7-17-13/h1-7,9H,8,15H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Washington State University Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating syste...				J Med Chem 61: 7065-7086 (2018) Article DOI: 10.1021/acs.jmedchem.8b00084 BindingDB Entry DOI: 10.7270/Q2QN69B5
					More data for this Ligand-Target Pair
Cytochrome P450 2B6 (Homo sapiens (Human))	BDBM50366399 (CHEMBL4168669) Show SMILES Cl.Cl.NCc1ccc(s1)-c1cnccc1-c1ccco1 Show InChI InChI=1S/C14H12N2OS/c15-8-10-3-4-14(18-10)12-9-16-6-5-11(12)13-2-1-7-17-13/h1-7,9H,8,15H2	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	73	n/a	n/a	n/a	n/a	n/a	n/a
Washington State University Curated by ChEMBL					Assay Description Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system...				J Med Chem 61: 7065-7086 (2018) Article DOI: 10.1021/acs.jmedchem.8b00084 BindingDB Entry DOI: 10.7270/Q2QN69B5
					More data for this Ligand-Target Pair
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM50366399 (CHEMBL4168669) Show SMILES Cl.Cl.NCc1ccc(s1)-c1cnccc1-c1ccco1 Show InChI InChI=1S/C14H12N2OS/c15-8-10-3-4-14(18-10)12-9-16-6-5-11(12)13-2-1-7-17-13/h1-7,9H,8,15H2	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Washington State University Curated by ChEMBL					Assay Description Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate preincubated for 5 mins followed by addition of NADPH-regenerating syst...				J Med Chem 61: 7065-7086 (2018) Article DOI: 10.1021/acs.jmedchem.8b00084 BindingDB Entry DOI: 10.7270/Q2QN69B5
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50366399 (CHEMBL4168669) Show SMILES Cl.Cl.NCc1ccc(s1)-c1cnccc1-c1ccco1 Show InChI InChI=1S/C14H12N2OS/c15-8-10-3-4-14(18-10)12-9-16-6-5-11(12)13-2-1-7-17-13/h1-7,9H,8,15H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Washington State University Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes using omeprazole as substrate preincubated for 5 mins followed by addition of NADPH-regenerating syst...				J Med Chem 61: 7065-7086 (2018) Article DOI: 10.1021/acs.jmedchem.8b00084 BindingDB Entry DOI: 10.7270/Q2QN69B5
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50366399 (CHEMBL4168669) Show SMILES Cl.Cl.NCc1ccc(s1)-c1cnccc1-c1ccco1 Show InChI InChI=1S/C14H12N2OS/c15-8-10-3-4-14(18-10)12-9-16-6-5-11(12)13-2-1-7-17-13/h1-7,9H,8,15H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Washington State University Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system...				J Med Chem 61: 7065-7086 (2018) Article DOI: 10.1021/acs.jmedchem.8b00084 BindingDB Entry DOI: 10.7270/Q2QN69B5
					More data for this Ligand-Target Pair
Cytochrome P450 2A6 (Homo sapiens (Human))	BDBM50366399 (CHEMBL4168669) Show SMILES Cl.Cl.NCc1ccc(s1)-c1cnccc1-c1ccco1 Show InChI InChI=1S/C14H12N2OS/c15-8-10-3-4-14(18-10)12-9-16-6-5-11(12)13-2-1-7-17-13/h1-7,9H,8,15H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
Washington State University Curated by ChEMBL					Assay Description Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system ...				J Med Chem 61: 7065-7086 (2018) Article DOI: 10.1021/acs.jmedchem.8b00084 BindingDB Entry DOI: 10.7270/Q2QN69B5
					More data for this Ligand-Target Pair