BDBM50022085 CHEMBL3298909

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

InChI Key: InChIKey=CYCDARWXZPYIBX-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 = 50022085   

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))	BDBM50022085 (CHEMBL3298909) Show SMILES CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(cc1)N1CCC(CC1)c1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C29H28ClF3N4O2/c1-2-25-27(37-16-13-22(30)17-26(37)35-25)28(38)34-18-19-3-7-23(8-4-19)36-14-11-21(12-15-36)20-5-9-24(10-6-20)39-29(31,32)33/h3-10,13,16-17,21H,2,11-12,14-15,18H2,1H3,(H,34,38)	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	>1.00E+5	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))	BDBM50022085 (CHEMBL3298909) Show SMILES CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(cc1)N1CCC(CC1)c1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C29H28ClF3N4O2/c1-2-25-27(37-16-13-22(30)17-26(37)35-25)28(38)34-18-19-3-7-23(8-4-19)36-14-11-21(12-15-36)20-5-9-24(10-6-20)39-29(31,32)33/h3-10,13,16-17,21H,2,11-12,14-15,18H2,1H3,(H,34,38)	PDB UniProtKB/SwissProt 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
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))	BDBM50022085 (CHEMBL3298909) Show SMILES CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(cc1)N1CCC(CC1)c1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C29H28ClF3N4O2/c1-2-25-27(37-16-13-22(30)17-26(37)35-25)28(38)34-18-19-3-7-23(8-4-19)36-14-11-21(12-15-36)20-5-9-24(10-6-20)39-29(31,32)33/h3-10,13,16-17,21H,2,11-12,14-15,18H2,1H3,(H,34,38)	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	290	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))	BDBM50022085 (CHEMBL3298909) Show SMILES CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(cc1)N1CCC(CC1)c1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C29H28ClF3N4O2/c1-2-25-27(37-16-13-22(30)17-26(37)35-25)28(38)34-18-19-3-7-23(8-4-19)36-14-11-21(12-15-36)20-5-9-24(10-6-20)39-29(31,32)33/h3-10,13,16-17,21H,2,11-12,14-15,18H2,1H3,(H,34,38)	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	140	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))	BDBM50022085 (CHEMBL3298909) Show SMILES CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(cc1)N1CCC(CC1)c1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C29H28ClF3N4O2/c1-2-25-27(37-16-13-22(30)17-26(37)35-25)28(38)34-18-19-3-7-23(8-4-19)36-14-11-21(12-15-36)20-5-9-24(10-6-20)39-29(31,32)33/h3-10,13,16-17,21H,2,11-12,14-15,18H2,1H3,(H,34,38)	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	>1.00E+5	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