BDBM50388532 CHEMBL2058833

SMILES: CC1(C)N(CCn2c(Nc3ccc(F)cc3)c(nc12)-c1ccc(F)cc1)C(=O)CN

InChI Key: InChIKey=BUPRVECGWBHCQV-UHFFFAOYSA-N

Data: 1 KI  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 7 hits for monomerid = 50388532   

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))	BDBM50388532 (CHEMBL2058833) Show SMILES CC1(C)N(CCn2c(Nc3ccc(F)cc3)c(nc12)-c1ccc(F)cc1)C(=O)CN Show InChI InChI=1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	156	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Walter and Eliza Hall Institute of Medical Research Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				J Med Chem 62: 10526-10562 (2019) Article DOI: 10.1021/acs.jmedchem.9b00761
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50388532 (CHEMBL2058833) Show SMILES CC1(C)N(CCn2c(Nc3ccc(F)cc3)c(nc12)-c1ccc(F)cc1)C(=O)CN Show InChI InChI=1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE 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
Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Inhibition of human CYP2C19				J Med Chem 55: 4244-73 (2012) Article DOI: 10.1021/jm300041e BindingDB Entry DOI: 10.7270/Q21V5G1P
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50388532 (CHEMBL2058833) Show SMILES CC1(C)N(CCn2c(Nc3ccc(F)cc3)c(nc12)-c1ccc(F)cc1)C(=O)CN Show InChI InChI=1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE 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
Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Inhibition of human CYP2C9				J Med Chem 55: 4244-73 (2012) Article DOI: 10.1021/jm300041e BindingDB Entry DOI: 10.7270/Q21V5G1P
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50388532 (CHEMBL2058833) Show SMILES CC1(C)N(CCn2c(Nc3ccc(F)cc3)c(nc12)-c1ccc(F)cc1)C(=O)CN Show InChI InChI=1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE 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
Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Inhibition of human CYP3A4				J Med Chem 55: 4244-73 (2012) Article DOI: 10.1021/jm300041e BindingDB Entry DOI: 10.7270/Q21V5G1P
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50388532 (CHEMBL2058833) Show SMILES CC1(C)N(CCn2c(Nc3ccc(F)cc3)c(nc12)-c1ccc(F)cc1)C(=O)CN Show InChI InChI=1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.34E+4	n/a	n/a	n/a	n/a	n/a	n/a
Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Inhibition of human ERG channel expressed in CHO cells by patch clamp assay				J Med Chem 55: 4244-73 (2012) Article DOI: 10.1021/jm300041e BindingDB Entry DOI: 10.7270/Q21V5G1P
					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50388532 (CHEMBL2058833) Show SMILES CC1(C)N(CCn2c(Nc3ccc(F)cc3)c(nc12)-c1ccc(F)cc1)C(=O)CN Show InChI InChI=1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE 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
Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Inhibition of human CYP1A2				J Med Chem 55: 4244-73 (2012) Article DOI: 10.1021/jm300041e BindingDB Entry DOI: 10.7270/Q21V5G1P
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50388532 (CHEMBL2058833) Show SMILES CC1(C)N(CCn2c(Nc3ccc(F)cc3)c(nc12)-c1ccc(F)cc1)C(=O)CN Show InChI InChI=1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MCE 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
Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Inhibition of human CYP2D6				J Med Chem 55: 4244-73 (2012) Article DOI: 10.1021/jm300041e BindingDB Entry DOI: 10.7270/Q21V5G1P
					More data for this Ligand-Target Pair