BDBM50286071 CHEMBL4166742

SMILES: Cl.OC(=O)CNC(=O)c1c(O)cc(CCc2ccccc2)n2ncnc12

InChI Key: InChIKey=NALAUGMPMIVAOW-UHFFFAOYSA-N

Data: 11 IC50  1 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 = 50286071   

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 2C8 (Homo sapiens (Human))	BDBM50286071 (CHEMBL4166742) Show SMILES Cl.OC(=O)CNC(=O)c1c(O)cc(CCc2ccccc2)n2ncnc12 Show InChI InChI=1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10,22H,6-7,9H2,(H,18,25)(H,23,24)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2C8 in human liver microsomes by LC-MS/MS analysis				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50286071 (CHEMBL4166742) Show SMILES Cl.OC(=O)CNC(=O)c1c(O)cc(CCc2ccccc2)n2ncnc12 Show InChI InChI=1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10,22H,6-7,9H2,(H,18,25)(H,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes by LC-MS/MS analysis				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5) (Homo sapiens (Human))	BDBM50286071 (CHEMBL4166742) Show SMILES Cl.OC(=O)CNC(=O)c1c(O)cc(CCc2ccccc2)n2ncnc12 Show InChI InChI=1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10,22H,6-7,9H2,(H,18,25)(H,23,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of CYP3A5 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50286071 (CHEMBL4166742) Show SMILES Cl.OC(=O)CNC(=O)c1c(O)cc(CCc2ccccc2)n2ncnc12 Show InChI InChI=1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10,22H,6-7,9H2,(H,18,25)(H,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes by LC-MS/MS analysis				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Egl nine homolog 1 (Homo sapiens (Human))	BDBM50286071 (CHEMBL4166742) Show SMILES Cl.OC(=O)CNC(=O)c1c(O)cc(CCc2ccccc2)n2ncnc12 Show InChI InChI=1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10,22H,6-7,9H2,(H,18,25)(H,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	220	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincub...				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Egl nine homolog 1 (Homo sapiens (Human))	BDBM50286071 (CHEMBL4166742) Show SMILES Cl.OC(=O)CNC(=O)c1c(O)cc(CCc2ccccc2)n2ncnc12 Show InChI InChI=1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10,22H,6-7,9H2,(H,18,25)(H,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	5.70E+3	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of PHD2 in human Hep3B cells assessed as increase in EPO release after 24 hrs by ELISA				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50286071 (CHEMBL4166742) Show SMILES Cl.OC(=O)CNC(=O)c1c(O)cc(CCc2ccccc2)n2ncnc12 Show InChI InChI=1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10,22H,6-7,9H2,(H,18,25)(H,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50286071 (CHEMBL4166742) Show SMILES Cl.OC(=O)CNC(=O)c1c(O)cc(CCc2ccccc2)n2ncnc12 Show InChI InChI=1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10,22H,6-7,9H2,(H,18,25)(H,23,24)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Cytochrome P450 2A6 (Homo sapiens (Human))	BDBM50286071 (CHEMBL4166742) Show SMILES Cl.OC(=O)CNC(=O)c1c(O)cc(CCc2ccccc2)n2ncnc12 Show InChI InChI=1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10,22H,6-7,9H2,(H,18,25)(H,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2A6 in human liver microsomes by LC-MS/MS analysis				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Cytochrome P450 2B6 (Homo sapiens (Human))	BDBM50286071 (CHEMBL4166742) Show SMILES Cl.OC(=O)CNC(=O)c1c(O)cc(CCc2ccccc2)n2ncnc12 Show InChI InChI=1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10,22H,6-7,9H2,(H,18,25)(H,23,24)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2B6 in human liver microsomes by LC-MS/MS analysis				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM50286071 (CHEMBL4166742) Show SMILES Cl.OC(=O)CNC(=O)c1c(O)cc(CCc2ccccc2)n2ncnc12 Show InChI InChI=1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10,22H,6-7,9H2,(H,18,25)(H,23,24)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in HEK293 cells at holding potential of -80 mV by whole cell patch clamp method				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50286071 (CHEMBL4166742) Show SMILES Cl.OC(=O)CNC(=O)c1c(O)cc(CCc2ccccc2)n2ncnc12 Show InChI InChI=1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10,22H,6-7,9H2,(H,18,25)(H,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midozolam as substrate by LC-MS/MS analysis				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair