BDBM50081394 CHEMBL3422013

SMILES: C[C@H]1N(CCn2c1nnc2-c1csc(n1)C(F)(F)F)C(=O)c1ccc(cc1)-c1cccs1

InChI Key: InChIKey=OTGOCKFNIHTQCV-GFCCVEGCSA-N

Data: 1 KI  6 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 7 hits for monomerid = 50081394   

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
Neuromedin-K receptor (Homo sapiens (Human))	BDBM50081394 (CHEMBL3422013) Show SMILES C[C@H]1N(CCn2c1nnc2-c1csc(n1)C(F)(F)F)C(=O)c1ccc(cc1)-c1cccs1 |r| Show InChI InChI=1S/C21H16F3N5OS2/c1-12-17-26-27-18(15-11-32-20(25-15)21(22,23)24)29(17)9-8-28(12)19(30)14-6-4-13(5-7-14)16-3-2-10-31-16/h2-7,10-12H,8-9H2,1H3/t12-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	79	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Euroscreen SA Curated by ChEMBL					Assay Description Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis				J Med Chem 58: 3060-82 (2015) Article DOI: 10.1021/jm5017413 BindingDB Entry DOI: 10.7270/Q2ZP47TC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50081394 (CHEMBL3422013) Show SMILES C[C@H]1N(CCn2c1nnc2-c1csc(n1)C(F)(F)F)C(=O)c1ccc(cc1)-c1cccs1 |r| Show InChI InChI=1S/C21H16F3N5OS2/c1-12-17-26-27-18(15-11-32-20(25-15)21(22,23)24)29(17)9-8-28(12)19(30)14-6-4-13(5-7-14)16-3-2-10-31-16/h2-7,10-12H,8-9H2,1H3/t12-/m1/s1	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	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Euroscreen SA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system				J Med Chem 58: 3060-82 (2015) Article DOI: 10.1021/jm5017413 BindingDB Entry DOI: 10.7270/Q2ZP47TC
					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50081394 (CHEMBL3422013) Show SMILES C[C@H]1N(CCn2c1nnc2-c1csc(n1)C(F)(F)F)C(=O)c1ccc(cc1)-c1cccs1 |r| Show InChI InChI=1S/C21H16F3N5OS2/c1-12-17-26-27-18(15-11-32-20(25-15)21(22,23)24)29(17)9-8-28(12)19(30)14-6-4-13(5-7-14)16-3-2-10-31-16/h2-7,10-12H,8-9H2,1H3/t12-/m1/s1	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Euroscreen SA Curated by ChEMBL					Assay Description Inhibition of CYP1A2 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system				J Med Chem 58: 3060-82 (2015) Article DOI: 10.1021/jm5017413 BindingDB Entry DOI: 10.7270/Q2ZP47TC
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50081394 (CHEMBL3422013) Show SMILES C[C@H]1N(CCn2c1nnc2-c1csc(n1)C(F)(F)F)C(=O)c1ccc(cc1)-c1cccs1 |r| Show InChI InChI=1S/C21H16F3N5OS2/c1-12-17-26-27-18(15-11-32-20(25-15)21(22,23)24)29(17)9-8-28(12)19(30)14-6-4-13(5-7-14)16-3-2-10-31-16/h2-7,10-12H,8-9H2,1H3/t12-/m1/s1	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	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Euroscreen SA Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system				J Med Chem 58: 3060-82 (2015) Article DOI: 10.1021/jm5017413 BindingDB Entry DOI: 10.7270/Q2ZP47TC
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50081394 (CHEMBL3422013) Show SMILES C[C@H]1N(CCn2c1nnc2-c1csc(n1)C(F)(F)F)C(=O)c1ccc(cc1)-c1cccs1 |r| Show InChI InChI=1S/C21H16F3N5OS2/c1-12-17-26-27-18(15-11-32-20(25-15)21(22,23)24)29(17)9-8-28(12)19(30)14-6-4-13(5-7-14)16-3-2-10-31-16/h2-7,10-12H,8-9H2,1H3/t12-/m1/s1	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	1.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
Euroscreen SA Curated by ChEMBL					Assay Description Inhibition of CYP2C19 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system				J Med Chem 58: 3060-82 (2015) Article DOI: 10.1021/jm5017413 BindingDB Entry DOI: 10.7270/Q2ZP47TC
					More data for this Ligand-Target Pair
Neuromedin-K receptor (Homo sapiens (Human))	BDBM50081394 (CHEMBL3422013) Show SMILES C[C@H]1N(CCn2c1nnc2-c1csc(n1)C(F)(F)F)C(=O)c1ccc(cc1)-c1cccs1 |r| Show InChI InChI=1S/C21H16F3N5OS2/c1-12-17-26-27-18(15-11-32-20(25-15)21(22,23)24)29(17)9-8-28(12)19(30)14-6-4-13(5-7-14)16-3-2-10-31-16/h2-7,10-12H,8-9H2,1H3/t12-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	63	n/a	n/a	n/a	n/a	n/a	n/a
Euroscreen SA Curated by ChEMBL					Assay Description Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as inhibition of NKB-induced Ca2+ signaling by aequorin Ca2+ biolumines...				J Med Chem 58: 3060-82 (2015) Article DOI: 10.1021/jm5017413 BindingDB Entry DOI: 10.7270/Q2ZP47TC
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50081394 (CHEMBL3422013) Show SMILES C[C@H]1N(CCn2c1nnc2-c1csc(n1)C(F)(F)F)C(=O)c1ccc(cc1)-c1cccs1 |r| Show InChI InChI=1S/C21H16F3N5OS2/c1-12-17-26-27-18(15-11-32-20(25-15)21(22,23)24)29(17)9-8-28(12)19(30)14-6-4-13(5-7-14)16-3-2-10-31-16/h2-7,10-12H,8-9H2,1H3/t12-/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL 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
Euroscreen SA Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system				J Med Chem 58: 3060-82 (2015) Article DOI: 10.1021/jm5017413 BindingDB Entry DOI: 10.7270/Q2ZP47TC
					More data for this Ligand-Target Pair