BDBM50396084 CHEMBL2170750

SMILES: Oc1ccc2nc(sc2c1)C(=O)c1ccc(F)c(O)c1

InChI Key: InChIKey=RIYCHKQKHFIRTQ-UHFFFAOYSA-N

Data: 10 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 10 hits for monomerid = 50396084   

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
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1) (Homo sapiens (Human))	BDBM50396084 (CHEMBL2170750) Show SMILES Oc1ccc2nc(sc2c1)C(=O)c1ccc(F)c(O)c1 Show InChI InChI=1S/C14H8FNO3S/c15-9-3-1-7(5-11(9)18)13(19)14-16-10-4-2-8(17)6-12(10)20-14/h1-6,17-18H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University Curated by ChEMBL					Assay Description Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis				Eur J Med Chem 103: 56-68 (2015) BindingDB Entry DOI: 10.7270/Q22V2HXX
					More data for this Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1) (Homo sapiens (Human))	BDBM50396084 (CHEMBL2170750) Show SMILES Oc1ccc2nc(sc2c1)C(=O)c1ccc(F)c(O)c1 Show InChI InChI=1S/C14H8FNO3S/c15-9-3-1-7(5-11(9)18)13(19)14-16-10-4-2-8(17)6-12(10)20-14/h1-6,17-18H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University Curated by ChEMBL					Assay Description Inhibition of human placenta 17beta-HSD1 cytosolic fraction using unlabelled and [2,4,6,7-3H]estrone as substrate after 10 mins by HPLC analysis in p...				J Med Chem 55: 2469-73 (2012) Article DOI: 10.1021/jm201711b BindingDB Entry DOI: 10.7270/Q2J67J1C
					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50396084 (CHEMBL2170750) Show SMILES Oc1ccc2nc(sc2c1)C(=O)c1ccc(F)c(O)c1 Show InChI InChI=1S/C14H8FNO3S/c15-9-3-1-7(5-11(9)18)13(19)14-16-10-4-2-8(17)6-12(10)20-14/h1-6,17-18H	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University Curated by ChEMBL					Assay Description Inhibition of human CYP1A2				J Med Chem 55: 2469-73 (2012) Article DOI: 10.1021/jm201711b BindingDB Entry DOI: 10.7270/Q2J67J1C
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50396084 (CHEMBL2170750) Show SMILES Oc1ccc2nc(sc2c1)C(=O)c1ccc(F)c(O)c1 Show InChI InChI=1S/C14H8FNO3S/c15-9-3-1-7(5-11(9)18)13(19)14-16-10-4-2-8(17)6-12(10)20-14/h1-6,17-18H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University Curated by ChEMBL					Assay Description Inhibition of human CYP2C19				J Med Chem 55: 2469-73 (2012) Article DOI: 10.1021/jm201711b BindingDB Entry DOI: 10.7270/Q2J67J1C
					More data for this Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2 (Homo sapiens (Human))	BDBM50396084 (CHEMBL2170750) Show SMILES Oc1ccc2nc(sc2c1)C(=O)c1ccc(F)c(O)c1 Show InChI InChI=1S/C14H8FNO3S/c15-9-3-1-7(5-11(9)18)13(19)14-16-10-4-2-8(17)6-12(10)20-14/h1-6,17-18H	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	121	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University Curated by ChEMBL					Assay Description Inhibition of human placenta 17beta-HSD2 microsomal fraction using unlabelled and [2,4,6,7-3H]estradiol as substrate after 20 mins by HPLC analysis i...				J Med Chem 55: 2469-73 (2012) Article DOI: 10.1021/jm201711b BindingDB Entry DOI: 10.7270/Q2J67J1C
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50396084 (CHEMBL2170750) Show SMILES Oc1ccc2nc(sc2c1)C(=O)c1ccc(F)c(O)c1 Show InChI InChI=1S/C14H8FNO3S/c15-9-3-1-7(5-11(9)18)13(19)14-16-10-4-2-8(17)6-12(10)20-14/h1-6,17-18H	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University Curated by ChEMBL					Assay Description Inhibition of human CYP2D6				J Med Chem 55: 2469-73 (2012) Article DOI: 10.1021/jm201711b BindingDB Entry DOI: 10.7270/Q2J67J1C
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50396084 (CHEMBL2170750) Show SMILES Oc1ccc2nc(sc2c1)C(=O)c1ccc(F)c(O)c1 Show InChI InChI=1S/C14H8FNO3S/c15-9-3-1-7(5-11(9)18)13(19)14-16-10-4-2-8(17)6-12(10)20-14/h1-6,17-18H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University Curated by ChEMBL					Assay Description Inhibition of human CYP3A4				J Med Chem 55: 2469-73 (2012) Article DOI: 10.1021/jm201711b BindingDB Entry DOI: 10.7270/Q2J67J1C
					More data for this Ligand-Target Pair
Cytochrome P450 2B6 (Homo sapiens (Human))	BDBM50396084 (CHEMBL2170750) Show SMILES Oc1ccc2nc(sc2c1)C(=O)c1ccc(F)c(O)c1 Show InChI InChI=1S/C14H8FNO3S/c15-9-3-1-7(5-11(9)18)13(19)14-16-10-4-2-8(17)6-12(10)20-14/h1-6,17-18H	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University Curated by ChEMBL					Assay Description Inhibition of human CYP2B6				J Med Chem 55: 2469-73 (2012) Article DOI: 10.1021/jm201711b BindingDB Entry DOI: 10.7270/Q2J67J1C
					More data for this Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1) (Homo sapiens (Human))	BDBM50396084 (CHEMBL2170750) Show SMILES Oc1ccc2nc(sc2c1)C(=O)c1ccc(F)c(O)c1 Show InChI InChI=1S/C14H8FNO3S/c15-9-3-1-7(5-11(9)18)13(19)14-16-10-4-2-8(17)6-12(10)20-14/h1-6,17-18H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University Curated by ChEMBL					Assay Description Inhibition of 17beta-HSD1 in human T47D cells using unlabelled and [2,4,6,7-3H]estrone as substrate preincubated for 30 mins prior to substrate addit...				J Med Chem 55: 2469-73 (2012) Article DOI: 10.1021/jm201711b BindingDB Entry DOI: 10.7270/Q2J67J1C
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50396084 (CHEMBL2170750) Show SMILES Oc1ccc2nc(sc2c1)C(=O)c1ccc(F)c(O)c1 Show InChI InChI=1S/C14H8FNO3S/c15-9-3-1-7(5-11(9)18)13(19)14-16-10-4-2-8(17)6-12(10)20-14/h1-6,17-18H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University Curated by ChEMBL					Assay Description Inhibition of human CYP2C9				J Med Chem 55: 2469-73 (2012) Article DOI: 10.1021/jm201711b BindingDB Entry DOI: 10.7270/Q2J67J1C
					More data for this Ligand-Target Pair