BDBM50459193 CHEMBL4212403

SMILES: COc1cc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc(OC)c1

InChI Key: InChIKey=RUOUETBOFZRKGX-UHFFFAOYSA-N

Data: 16 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 16 hits for monomerid = 50459193   

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 2C19 (Homo sapiens (Human))	BDBM50459193 (CHEMBL4212403) Show SMILES COc1cc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc(OC)c1 Show InChI InChI=1S/C24H22N2O3/c1-28-18-12-17(13-19(14-18)29-2)26-23(16-8-4-3-5-9-16)24(27)21-15-25-22-11-7-6-10-20(21)22/h3-15,23,25-26H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Cistim Leuven vzw Curated by ChEMBL					Assay Description Inhibition of CYP2C19 (unknown origin)				J Med Chem 61: 8390-8401 (2018) Article DOI: 10.1021/acs.jmedchem.8b00913 BindingDB Entry DOI: 10.7270/Q2Z03BSW
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50459193 (CHEMBL4212403) Show SMILES COc1cc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc(OC)c1 Show InChI InChI=1S/C24H22N2O3/c1-28-18-12-17(13-19(14-18)29-2)26-23(16-8-4-3-5-9-16)24(27)21-15-25-22-11-7-6-10-20(21)22/h3-15,23,25-26H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Cistim Leuven vzw Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				J Med Chem 61: 8390-8401 (2018) Article DOI: 10.1021/acs.jmedchem.8b00913 BindingDB Entry DOI: 10.7270/Q2Z03BSW
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50459193 (CHEMBL4212403) Show SMILES COc1cc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc(OC)c1 Show InChI InChI=1S/C24H22N2O3/c1-28-18-12-17(13-19(14-18)29-2)26-23(16-8-4-3-5-9-16)24(27)21-15-25-22-11-7-6-10-20(21)22/h3-15,23,25-26H,1-2H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Cistim Leuven vzw Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				J Med Chem 61: 8390-8401 (2018) Article DOI: 10.1021/acs.jmedchem.8b00913 BindingDB Entry DOI: 10.7270/Q2Z03BSW
					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50459193 (CHEMBL4212403) Show SMILES COc1cc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc(OC)c1 Show InChI InChI=1S/C24H22N2O3/c1-28-18-12-17(13-19(14-18)29-2)26-23(16-8-4-3-5-9-16)24(27)21-15-25-22-11-7-6-10-20(21)22/h3-15,23,25-26H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Cistim Leuven vzw Curated by ChEMBL					Assay Description Inhibition of CYP1A2 (unknown origin)				J Med Chem 61: 8390-8401 (2018) Article DOI: 10.1021/acs.jmedchem.8b00913 BindingDB Entry DOI: 10.7270/Q2Z03BSW
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50459193 (CHEMBL4212403) Show SMILES COc1cc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc(OC)c1 Show InChI InChI=1S/C24H22N2O3/c1-28-18-12-17(13-19(14-18)29-2)26-23(16-8-4-3-5-9-16)24(27)21-15-25-22-11-7-6-10-20(21)22/h3-15,23,25-26H,1-2H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Cistim Leuven vzw Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				J Med Chem 61: 8390-8401 (2018) Article DOI: 10.1021/acs.jmedchem.8b00913 BindingDB Entry DOI: 10.7270/Q2Z03BSW
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM50459193 (CHEMBL4212403) Show SMILES COc1cc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc(OC)c1 Show InChI InChI=1S/C24H22N2O3/c1-28-18-12-17(13-19(14-18)29-2)26-23(16-8-4-3-5-9-16)24(27)21-15-25-22-11-7-6-10-20(21)22/h3-15,23,25-26H,1-2H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Cistim Leuven vzw Curated by ChEMBL					Assay Description Inhibition of human ERG				J Med Chem 61: 8390-8401 (2018) Article DOI: 10.1021/acs.jmedchem.8b00913 BindingDB Entry DOI: 10.7270/Q2Z03BSW
					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50459193 (CHEMBL4212403) Show SMILES COc1cc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc(OC)c1 Show InChI InChI=1S/C24H22N2O3/c1-28-18-12-17(13-19(14-18)29-2)26-23(16-8-4-3-5-9-16)24(27)21-15-25-22-11-7-6-10-20(21)22/h3-15,23,25-26H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Cistim Leuven vzw Curated by ChEMBL					Assay Description Inhibition of CYP1A2 (unknown origin)				J Med Chem 61: 8390-8401 (2018) Article DOI: 10.1021/acs.jmedchem.8b00913 BindingDB Entry DOI: 10.7270/Q2Z03BSW
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50459193 (CHEMBL4212403) Show SMILES COc1cc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc(OC)c1 Show InChI InChI=1S/C24H22N2O3/c1-28-18-12-17(13-19(14-18)29-2)26-23(16-8-4-3-5-9-16)24(27)21-15-25-22-11-7-6-10-20(21)22/h3-15,23,25-26H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Cistim Leuven vzw Curated by ChEMBL					Assay Description Inhibition of CYP2C19 (unknown origin)				J Med Chem 61: 8390-8401 (2018) Article DOI: 10.1021/acs.jmedchem.8b00913 BindingDB Entry DOI: 10.7270/Q2Z03BSW
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50459193 (CHEMBL4212403) Show SMILES COc1cc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc(OC)c1 Show InChI InChI=1S/C24H22N2O3/c1-28-18-12-17(13-19(14-18)29-2)26-23(16-8-4-3-5-9-16)24(27)21-15-25-22-11-7-6-10-20(21)22/h3-15,23,25-26H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Cistim Leuven vzw Curated by ChEMBL					Assay Description Inhibition of CYP2C19 (unknown origin)				J Med Chem 61: 8390-8401 (2018) Article DOI: 10.1021/acs.jmedchem.8b00913 BindingDB Entry DOI: 10.7270/Q2Z03BSW
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50459193 (CHEMBL4212403) Show SMILES COc1cc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc(OC)c1 Show InChI InChI=1S/C24H22N2O3/c1-28-18-12-17(13-19(14-18)29-2)26-23(16-8-4-3-5-9-16)24(27)21-15-25-22-11-7-6-10-20(21)22/h3-15,23,25-26H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Cistim Leuven vzw Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (unknown origin)				J Med Chem 61: 8390-8401 (2018) Article DOI: 10.1021/acs.jmedchem.8b00913 BindingDB Entry DOI: 10.7270/Q2Z03BSW
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50459193 (CHEMBL4212403) Show SMILES COc1cc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc(OC)c1 Show InChI InChI=1S/C24H22N2O3/c1-28-18-12-17(13-19(14-18)29-2)26-23(16-8-4-3-5-9-16)24(27)21-15-25-22-11-7-6-10-20(21)22/h3-15,23,25-26H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Cistim Leuven vzw Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (unknown origin)				J Med Chem 61: 8390-8401 (2018) Article DOI: 10.1021/acs.jmedchem.8b00913 BindingDB Entry DOI: 10.7270/Q2Z03BSW
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50459193 (CHEMBL4212403) Show SMILES COc1cc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc(OC)c1 Show InChI InChI=1S/C24H22N2O3/c1-28-18-12-17(13-19(14-18)29-2)26-23(16-8-4-3-5-9-16)24(27)21-15-25-22-11-7-6-10-20(21)22/h3-15,23,25-26H,1-2H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Cistim Leuven vzw Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				J Med Chem 61: 8390-8401 (2018) Article DOI: 10.1021/acs.jmedchem.8b00913 BindingDB Entry DOI: 10.7270/Q2Z03BSW
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50459193 (CHEMBL4212403) Show SMILES COc1cc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc(OC)c1 Show InChI InChI=1S/C24H22N2O3/c1-28-18-12-17(13-19(14-18)29-2)26-23(16-8-4-3-5-9-16)24(27)21-15-25-22-11-7-6-10-20(21)22/h3-15,23,25-26H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Cistim Leuven vzw Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				J Med Chem 61: 8390-8401 (2018) Article DOI: 10.1021/acs.jmedchem.8b00913 BindingDB Entry DOI: 10.7270/Q2Z03BSW
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50459193 (CHEMBL4212403) Show SMILES COc1cc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc(OC)c1 Show InChI InChI=1S/C24H22N2O3/c1-28-18-12-17(13-19(14-18)29-2)26-23(16-8-4-3-5-9-16)24(27)21-15-25-22-11-7-6-10-20(21)22/h3-15,23,25-26H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Cistim Leuven vzw Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				J Med Chem 61: 8390-8401 (2018) Article DOI: 10.1021/acs.jmedchem.8b00913 BindingDB Entry DOI: 10.7270/Q2Z03BSW
					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50459193 (CHEMBL4212403) Show SMILES COc1cc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc(OC)c1 Show InChI InChI=1S/C24H22N2O3/c1-28-18-12-17(13-19(14-18)29-2)26-23(16-8-4-3-5-9-16)24(27)21-15-25-22-11-7-6-10-20(21)22/h3-15,23,25-26H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Cistim Leuven vzw Curated by ChEMBL					Assay Description Inhibition of CYP1A2 (unknown origin)				J Med Chem 61: 8390-8401 (2018) Article DOI: 10.1021/acs.jmedchem.8b00913 BindingDB Entry DOI: 10.7270/Q2Z03BSW
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50459193 (CHEMBL4212403) Show SMILES COc1cc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc(OC)c1 Show InChI InChI=1S/C24H22N2O3/c1-28-18-12-17(13-19(14-18)29-2)26-23(16-8-4-3-5-9-16)24(27)21-15-25-22-11-7-6-10-20(21)22/h3-15,23,25-26H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Cistim Leuven vzw Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (unknown origin)				J Med Chem 61: 8390-8401 (2018) Article DOI: 10.1021/acs.jmedchem.8b00913 BindingDB Entry DOI: 10.7270/Q2Z03BSW
					More data for this Ligand-Target Pair