BDBM50396471 CHEMBL2170608

SMILES: COCC(=O)N1CCC(CC1)c1ccc(cc1C(F)(F)F)C(=O)NC(N)=N

InChI Key: InChIKey=BKTAXDHHVZLQOP-UHFFFAOYSA-N

Data: 7 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 = 50396471   

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
Sodium/hydrogen exchanger 1 (Homo sapiens (Human))	BDBM50396471 (CHEMBL2170608) Show SMILES COCC(=O)N1CCC(CC1)c1ccc(cc1C(F)(F)F)C(=O)NC(N)=N Show InChI InChI=1S/C17H21F3N4O3/c1-27-9-14(25)24-6-4-10(5-7-24)12-3-2-11(15(26)23-16(21)22)8-13(12)17(18,19)20/h2-3,8,10H,4-7,9H2,1H3,(H4,21,22,23,26)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins				J Med Chem 55: 7114-40 (2012) Article DOI: 10.1021/jm300601d BindingDB Entry DOI: 10.7270/Q2FB5430
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50396471 (CHEMBL2170608) Show SMILES COCC(=O)N1CCC(CC1)c1ccc(cc1C(F)(F)F)C(=O)NC(N)=N Show InChI InChI=1S/C17H21F3N4O3/c1-27-9-14(25)24-6-4-10(5-7-24)12-3-2-11(15(26)23-16(21)22)8-13(12)17(18,19)20/h2-3,8,10H,4-7,9H2,1H3,(H4,21,22,23,26)	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	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Inhibiton of CYP3A4 in human liver microsomes using 7-benzyloxy-4-(trifluoromethyl)-coumarin as substrate after 30 mins by LC/MS/MS analysis				J Med Chem 55: 7114-40 (2012) Article DOI: 10.1021/jm300601d BindingDB Entry DOI: 10.7270/Q2FB5430
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50396471 (CHEMBL2170608) Show SMILES COCC(=O)N1CCC(CC1)c1ccc(cc1C(F)(F)F)C(=O)NC(N)=N Show InChI InChI=1S/C17H21F3N4O3/c1-27-9-14(25)24-6-4-10(5-7-24)12-3-2-11(15(26)23-16(21)22)8-13(12)17(18,19)20/h2-3,8,10H,4-7,9H2,1H3,(H4,21,22,23,26)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Inhibiton of CYP2D6 in human liver microsomes using 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7- methoxy-4-methylcoumarin as substrate after 45 mins by ...				J Med Chem 55: 7114-40 (2012) Article DOI: 10.1021/jm300601d BindingDB Entry DOI: 10.7270/Q2FB5430
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50396471 (CHEMBL2170608) Show SMILES COCC(=O)N1CCC(CC1)c1ccc(cc1C(F)(F)F)C(=O)NC(N)=N Show InChI InChI=1S/C17H21F3N4O3/c1-27-9-14(25)24-6-4-10(5-7-24)12-3-2-11(15(26)23-16(21)22)8-13(12)17(18,19)20/h2-3,8,10H,4-7,9H2,1H3,(H4,21,22,23,26)	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	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in HEK 293 cells by PatchXpress assay				J Med Chem 55: 7114-40 (2012) Article DOI: 10.1021/jm300601d BindingDB Entry DOI: 10.7270/Q2FB5430
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50396471 (CHEMBL2170608) Show SMILES COCC(=O)N1CCC(CC1)c1ccc(cc1C(F)(F)F)C(=O)NC(N)=N Show InChI InChI=1S/C17H21F3N4O3/c1-27-9-14(25)24-6-4-10(5-7-24)12-3-2-11(15(26)23-16(21)22)8-13(12)17(18,19)20/h2-3,8,10H,4-7,9H2,1H3,(H4,21,22,23,26)	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	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Inhibiton of CYP2C19 in human liver microsomes using 7-ethoxy-3-cyanocoumarin as substrate after 45 mins by LC/MS/MS analysis				J Med Chem 55: 7114-40 (2012) Article DOI: 10.1021/jm300601d BindingDB Entry DOI: 10.7270/Q2FB5430
					More data for this Ligand-Target Pair
Sodium/hydrogen exchanger 1 (Homo sapiens (Human))	BDBM50396471 (CHEMBL2170608) Show SMILES COCC(=O)N1CCC(CC1)c1ccc(cc1C(F)(F)F)C(=O)NC(N)=N Show InChI InChI=1S/C17H21F3N4O3/c1-27-9-14(25)24-6-4-10(5-7-24)12-3-2-11(15(26)23-16(21)22)8-13(12)17(18,19)20/h2-3,8,10H,4-7,9H2,1H3,(H4,21,22,23,26)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 min...				J Med Chem 55: 7114-40 (2012) Article DOI: 10.1021/jm300601d BindingDB Entry DOI: 10.7270/Q2FB5430
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50396471 (CHEMBL2170608) Show SMILES COCC(=O)N1CCC(CC1)c1ccc(cc1C(F)(F)F)C(=O)NC(N)=N Show InChI InChI=1S/C17H21F3N4O3/c1-27-9-14(25)24-6-4-10(5-7-24)12-3-2-11(15(26)23-16(21)22)8-13(12)17(18,19)20/h2-3,8,10H,4-7,9H2,1H3,(H4,21,22,23,26)	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	2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Inhibiton of CYP2C9 in human liver microsomes using 7-methoxy-4-(trifluoromethyl)-coumarin as substrate after 45 mins by LC/MS/MS analysis				J Med Chem 55: 7114-40 (2012) Article DOI: 10.1021/jm300601d BindingDB Entry DOI: 10.7270/Q2FB5430
					More data for this Ligand-Target Pair