BDBM50396472 CHEMBL2170607

SMILES: NC(=N)NC(=O)c1ccc(C2CCN(CC2)C(=O)C2CC2)c(c1)C(F)(F)F

InChI Key: InChIKey=AZBYJNPBRNIJSK-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 = 50396472   

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))	BDBM50396472 (CHEMBL2170607) Show SMILES NC(=N)NC(=O)c1ccc(C2CCN(CC2)C(=O)C2CC2)c(c1)C(F)(F)F Show InChI InChI=1S/C18H21F3N4O2/c19-18(20,21)14-9-12(15(26)24-17(22)23)3-4-13(14)10-5-7-25(8-6-10)16(27)11-1-2-11/h3-4,9-11H,1-2,5-8H2,(H4,22,23,24,26)	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	16	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))	BDBM50396472 (CHEMBL2170607) Show SMILES NC(=N)NC(=O)c1ccc(C2CCN(CC2)C(=O)C2CC2)c(c1)C(F)(F)F Show InChI InChI=1S/C18H21F3N4O2/c19-18(20,21)14-9-12(15(26)24-17(22)23)3-4-13(14)10-5-7-25(8-6-10)16(27)11-1-2-11/h3-4,9-11H,1-2,5-8H2,(H4,22,23,24,26)	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	1.60E+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
Sodium/hydrogen exchanger 1 (Homo sapiens (Human))	BDBM50396472 (CHEMBL2170607) Show SMILES NC(=N)NC(=O)c1ccc(C2CCN(CC2)C(=O)C2CC2)c(c1)C(F)(F)F Show InChI InChI=1S/C18H21F3N4O2/c19-18(20,21)14-9-12(15(26)24-17(22)23)3-4-13(14)10-5-7-25(8-6-10)16(27)11-1-2-11/h3-4,9-11H,1-2,5-8H2,(H4,22,23,24,26)	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	50	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))	BDBM50396472 (CHEMBL2170607) Show SMILES NC(=N)NC(=O)c1ccc(C2CCN(CC2)C(=O)C2CC2)c(c1)C(F)(F)F Show InChI InChI=1S/C18H21F3N4O2/c19-18(20,21)14-9-12(15(26)24-17(22)23)3-4-13(14)10-5-7-25(8-6-10)16(27)11-1-2-11/h3-4,9-11H,1-2,5-8H2,(H4,22,23,24,26)	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	6.00E+3	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 2C19 (Homo sapiens (Human))	BDBM50396472 (CHEMBL2170607) Show SMILES NC(=N)NC(=O)c1ccc(C2CCN(CC2)C(=O)C2CC2)c(c1)C(F)(F)F Show InChI InChI=1S/C18H21F3N4O2/c19-18(20,21)14-9-12(15(26)24-17(22)23)3-4-13(14)10-5-7-25(8-6-10)16(27)11-1-2-11/h3-4,9-11H,1-2,5-8H2,(H4,22,23,24,26)	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	5.00E+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
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50396472 (CHEMBL2170607) Show SMILES NC(=N)NC(=O)c1ccc(C2CCN(CC2)C(=O)C2CC2)c(c1)C(F)(F)F Show InChI InChI=1S/C18H21F3N4O2/c19-18(20,21)14-9-12(15(26)24-17(22)23)3-4-13(14)10-5-7-25(8-6-10)16(27)11-1-2-11/h3-4,9-11H,1-2,5-8H2,(H4,22,23,24,26)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70E+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