BDBM50022078 CHEMBL3298835

SMILES: CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(cc1)N1CCC(CC1)c1ccc(F)cc1

InChI Key: InChIKey=ZNBAXIPHEFMSPS-UHFFFAOYSA-N

Data: 5 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 5 hits for monomerid = 50022078   

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
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50022078 (CHEMBL3298835) Show SMILES CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(cc1)N1CCC(CC1)c1ccc(F)cc1 Show InChI InChI=1S/C28H28ClFN4O/c1-2-25-27(34-16-13-22(29)17-26(34)32-25)28(35)31-18-19-3-9-24(10-4-19)33-14-11-21(12-15-33)20-5-7-23(30)8-6-20/h3-10,13,16-17,21H,2,11-12,14-15,18H2,1H3,(H,31,35)	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	2.07E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institut Pasteur Korea Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 (unknown origin) by LC/MS/MS analysis				J Med Chem 57: 5293-305 (2014) Article DOI: 10.1021/jm5003606 BindingDB Entry DOI: 10.7270/Q2WS8VTR
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50022078 (CHEMBL3298835) Show SMILES CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(cc1)N1CCC(CC1)c1ccc(F)cc1 Show InChI InChI=1S/C28H28ClFN4O/c1-2-25-27(34-16-13-22(29)17-26(34)32-25)28(35)31-18-19-3-9-24(10-4-19)33-14-11-21(12-15-33)20-5-7-23(30)8-6-20/h3-10,13,16-17,21H,2,11-12,14-15,18H2,1H3,(H,31,35)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institut Pasteur Korea Curated by ChEMBL					Assay Description Inhibition of recombinant CYP2D6 (unknown origin) by LC/MS/MS analysis				J Med Chem 57: 5293-305 (2014) Article DOI: 10.1021/jm5003606 BindingDB Entry DOI: 10.7270/Q2WS8VTR
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50022078 (CHEMBL3298835) Show SMILES CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(cc1)N1CCC(CC1)c1ccc(F)cc1 Show InChI InChI=1S/C28H28ClFN4O/c1-2-25-27(34-16-13-22(29)17-26(34)32-25)28(35)31-18-19-3-9-24(10-4-19)33-14-11-21(12-15-33)20-5-7-23(30)8-6-20/h3-10,13,16-17,21H,2,11-12,14-15,18H2,1H3,(H,31,35)	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	600	n/a	n/a	n/a	n/a	n/a	n/a
Institut Pasteur Korea Curated by ChEMBL					Assay Description Inhibition of recombinant CYP2C19 (unknown origin) by LC/MS/MS analysis				J Med Chem 57: 5293-305 (2014) Article DOI: 10.1021/jm5003606 BindingDB Entry DOI: 10.7270/Q2WS8VTR
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50022078 (CHEMBL3298835) Show SMILES CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(cc1)N1CCC(CC1)c1ccc(F)cc1 Show InChI InChI=1S/C28H28ClFN4O/c1-2-25-27(34-16-13-22(29)17-26(34)32-25)28(35)31-18-19-3-9-24(10-4-19)33-14-11-21(12-15-33)20-5-7-23(30)8-6-20/h3-10,13,16-17,21H,2,11-12,14-15,18H2,1H3,(H,31,35)	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	500	n/a	n/a	n/a	n/a	n/a	n/a
Institut Pasteur Korea Curated by ChEMBL					Assay Description Inhibition of recombinant CYP2C9 (unknown origin) by LC/MS/MS analysis				J Med Chem 57: 5293-305 (2014) Article DOI: 10.1021/jm5003606 BindingDB Entry DOI: 10.7270/Q2WS8VTR
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50022078 (CHEMBL3298835) Show SMILES CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(cc1)N1CCC(CC1)c1ccc(F)cc1 Show InChI InChI=1S/C28H28ClFN4O/c1-2-25-27(34-16-13-22(29)17-26(34)32-25)28(35)31-18-19-3-9-24(10-4-19)33-14-11-21(12-15-33)20-5-7-23(30)8-6-20/h3-10,13,16-17,21H,2,11-12,14-15,18H2,1H3,(H,31,35)	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	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institut Pasteur Korea Curated by ChEMBL					Assay Description Inhibition of recombinant CYP1A2 (unknown origin) by LC/MS/MS analysis				J Med Chem 57: 5293-305 (2014) Article DOI: 10.1021/jm5003606 BindingDB Entry DOI: 10.7270/Q2WS8VTR
					More data for this Ligand-Target Pair