BDBM50133595 CHEMBL3633460

SMILES: COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O

InChI Key: InChIKey=ICYNYWFGIDGBRD-UHFFFAOYSA-N

Data: 1 KI  15 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 16 hits for monomerid = 50133595   

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
Myeloperoxidase (MPO) (Homo sapiens (Human))	BDBM50133595 (CHEMBL3633460) Show SMILES COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O Show InChI InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	316	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of peroxidase activity of MPO isolated from human polynuclear leukocytes using Amplex Red as substrate assessed as formation of resorufin ...				J Med Chem 58: 8513-28 (2015) BindingDB Entry DOI: 10.7270/Q2SQ926X
					More data for this Ligand-Target Pair
Myeloperoxidase (MPO) (Homo sapiens (Human))	BDBM50133595 (CHEMBL3633460) Show SMILES COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O Show InChI InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Irreversible inhibition of MPO in LPS-stimulated human whole blood after 4 hrs by Amplex Red/H2O2-based fluorescence plate reader analysis				J Med Chem 58: 8513-28 (2015) BindingDB Entry DOI: 10.7270/Q2SQ926X
					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50133595 (CHEMBL3633460) Show SMILES COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O Show InChI InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Reversible inhibition of CYP1A2 phenacetin O-deethylase activity in human liver microsomes by LC-MS/MS analysis				J Med Chem 58: 8513-28 (2015) BindingDB Entry DOI: 10.7270/Q2SQ926X
					More data for this Ligand-Target Pair
Cytochrome P450 2B6 (Homo sapiens (Human))	BDBM50133595 (CHEMBL3633460) Show SMILES COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O Show InChI InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Reversible inhibition of CYP2B6 bupropion hydroxylase activity in human liver microsomes by LC-MS/MS analysis				J Med Chem 58: 8513-28 (2015) BindingDB Entry DOI: 10.7270/Q2SQ926X
					More data for this Ligand-Target Pair
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM50133595 (CHEMBL3633460) Show SMILES COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O Show InChI InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Reversible inhibition of CYP2C8 amodiaquine-N-deethylase activity in human liver microsomes by LC-MS/MS analysis				J Med Chem 58: 8513-28 (2015) BindingDB Entry DOI: 10.7270/Q2SQ926X
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50133595 (CHEMBL3633460) Show SMILES COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O Show InChI InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Reversible inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis				J Med Chem 58: 8513-28 (2015) BindingDB Entry DOI: 10.7270/Q2SQ926X
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50133595 (CHEMBL3633460) Show SMILES COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O Show InChI InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Time-dependent inhibition of CYP2D6 in human liver microsomes				J Med Chem 58: 8513-28 (2015) BindingDB Entry DOI: 10.7270/Q2SQ926X
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50133595 (CHEMBL3633460) Show SMILES COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O Show InChI InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Reversible inhibition of CYP2D6 dextromethorphan O-demethylase activity in human liver microsomes by LC-MS/MS analysis				J Med Chem 58: 8513-28 (2015) BindingDB Entry DOI: 10.7270/Q2SQ926X
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50133595 (CHEMBL3633460) Show SMILES COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O Show InChI InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Reversible inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis				J Med Chem 58: 8513-28 (2015) BindingDB Entry DOI: 10.7270/Q2SQ926X
					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50133595 (CHEMBL3633460) Show SMILES COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O Show InChI InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Time-dependent inhibition of CYP1A2 in human liver microsomes				J Med Chem 58: 8513-28 (2015) BindingDB Entry DOI: 10.7270/Q2SQ926X
					More data for this Ligand-Target Pair
Cytochrome P450 2B6 (Homo sapiens (Human))	BDBM50133595 (CHEMBL3633460) Show SMILES COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O Show InChI InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Time-dependent inhibition of CYP2B6 in human liver microsomes				J Med Chem 58: 8513-28 (2015) BindingDB Entry DOI: 10.7270/Q2SQ926X
					More data for this Ligand-Target Pair
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM50133595 (CHEMBL3633460) Show SMILES COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O Show InChI InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Time-dependent inhibition of CYP2C8 in human liver microsomes				J Med Chem 58: 8513-28 (2015) BindingDB Entry DOI: 10.7270/Q2SQ926X
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50133595 (CHEMBL3633460) Show SMILES COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O Show InChI InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Time-dependent inhibition of CYP2C9 in human liver microsomes				J Med Chem 58: 8513-28 (2015) BindingDB Entry DOI: 10.7270/Q2SQ926X
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50133595 (CHEMBL3633460) Show SMILES COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O Show InChI InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Time-dependent inhibition of CYP2C19 in human liver microsomes				J Med Chem 58: 8513-28 (2015) BindingDB Entry DOI: 10.7270/Q2SQ926X
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50133595 (CHEMBL3633460) Show SMILES COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O Show InChI InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Time-dependent inhibition of CYP3A4 in human liver microsomes				J Med Chem 58: 8513-28 (2015) BindingDB Entry DOI: 10.7270/Q2SQ926X
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50133595 (CHEMBL3633460) Show SMILES COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O Show InChI InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Reversible inhibition of CYP2C19 (S)-Mephenytoin 4'-hydroxylase activity in human liver microsomes by LC-MS/MS analysis				J Med Chem 58: 8513-28 (2015) BindingDB Entry DOI: 10.7270/Q2SQ926X
					More data for this Ligand-Target Pair