BDBM50396443 CHEMBL2170632

SMILES: CS(=O)(=O)c1ccc(cc1)C(=O)N1CCC(CC1)c1ccc(cc1C(F)(F)F)C(=O)NC(N)=N

InChI Key: InChIKey=TZUIJGLTRUKCJZ-UHFFFAOYSA-N

Data: 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 6 hits for monomerid = 50396443   

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))	BDBM50396443 (CHEMBL2170632) Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)N1CCC(CC1)c1ccc(cc1C(F)(F)F)C(=O)NC(N)=N Show InChI InChI=1S/C22H23F3N4O4S/c1-34(32,33)16-5-2-14(3-6-16)20(31)29-10-8-13(9-11-29)17-7-4-15(19(30)28-21(26)27)12-18(17)22(23,24)25/h2-7,12-13H,8-11H2,1H3,(H4,26,27,28,30)	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	15	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 2C9 (Homo sapiens (Human))	BDBM50396443 (CHEMBL2170632) Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)N1CCC(CC1)c1ccc(cc1C(F)(F)F)C(=O)NC(N)=N Show InChI InChI=1S/C22H23F3N4O4S/c1-34(32,33)16-5-2-14(3-6-16)20(31)29-10-8-13(9-11-29)17-7-4-15(19(30)28-21(26)27)12-18(17)22(23,24)25/h2-7,12-13H,8-11H2,1H3,(H4,26,27,28,30)	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 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
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50396443 (CHEMBL2170632) Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)N1CCC(CC1)c1ccc(cc1C(F)(F)F)C(=O)NC(N)=N Show InChI InChI=1S/C22H23F3N4O4S/c1-34(32,33)16-5-2-14(3-6-16)20(31)29-10-8-13(9-11-29)17-7-4-15(19(30)28-21(26)27)12-18(17)22(23,24)25/h2-7,12-13H,8-11H2,1H3,(H4,26,27,28,30)	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
Sodium/hydrogen exchanger 1 (Homo sapiens (Human))	BDBM50396443 (CHEMBL2170632) Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)N1CCC(CC1)c1ccc(cc1C(F)(F)F)C(=O)NC(N)=N Show InChI InChI=1S/C22H23F3N4O4S/c1-34(32,33)16-5-2-14(3-6-16)20(31)29-10-8-13(9-11-29)17-7-4-15(19(30)28-21(26)27)12-18(17)22(23,24)25/h2-7,12-13H,8-11H2,1H3,(H4,26,27,28,30)	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	93	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 3A4 (Homo sapiens (Human))	BDBM50396443 (CHEMBL2170632) Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)N1CCC(CC1)c1ccc(cc1C(F)(F)F)C(=O)NC(N)=N Show InChI InChI=1S/C22H23F3N4O4S/c1-34(32,33)16-5-2-14(3-6-16)20(31)29-10-8-13(9-11-29)17-7-4-15(19(30)28-21(26)27)12-18(17)22(23,24)25/h2-7,12-13H,8-11H2,1H3,(H4,26,27,28,30)	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	1.50E+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 2C19 (Homo sapiens (Human))	BDBM50396443 (CHEMBL2170632) Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)N1CCC(CC1)c1ccc(cc1C(F)(F)F)C(=O)NC(N)=N Show InChI InChI=1S/C22H23F3N4O4S/c1-34(32,33)16-5-2-14(3-6-16)20(31)29-10-8-13(9-11-29)17-7-4-15(19(30)28-21(26)27)12-18(17)22(23,24)25/h2-7,12-13H,8-11H2,1H3,(H4,26,27,28,30)	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	>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 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