BDBM50257058 CHEMBL2386849

SMILES: Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1ccc(F)cn1

InChI Key: InChIKey=MBSANIMQXDBICP-UHFFFAOYSA-N

Data: 13 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 13 hits for monomerid = 50257058   

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))	BDBM50257058 (CHEMBL2386849) Show SMILES Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1ccc(F)cn1 Show InChI InChI=1S/C17H12F2N4O2/c1-10-4-13(25-14-5-12(19)7-20-9-14)6-15(22-10)17(24)23-16-3-2-11(18)8-21-16/h2-9H,1H3,(H,21,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins ...				J Med Chem 60: 5072-5085 (2017) Article DOI: 10.1021/acs.jmedchem.7b00410 BindingDB Entry DOI: 10.7270/Q2JH3PM7
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50257058 (CHEMBL2386849) Show SMILES Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1ccc(F)cn1 Show InChI InChI=1S/C17H12F2N4O2/c1-10-4-13(25-14-5-12(19)7-20-9-14)6-15(22-10)17(24)23-16-3-2-11(18)8-21-16/h2-9H,1H3,(H,21,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States. Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins...				J Med Chem 60: 5072-5085 (2017) Article DOI: 10.1021/acs.jmedchem.7b00410 BindingDB Entry DOI: 10.7270/Q2JH3PM7
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor (Rattus norvegicus (Rat))	BDBM50257058 (CHEMBL2386849) Show SMILES Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1ccc(F)cn1 Show InChI InChI=1S/C17H12F2N4O2/c1-10-4-13(25-14-5-12(19)7-20-9-14)6-15(22-10)17(24)23-16-3-2-11(18)8-21-16/h2-9H,1H3,(H,21,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.10	n/a	n/a	n/a	n/a	n/a	n/a
Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States. Curated by ChEMBL					Assay Description Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...				J Med Chem 60: 5072-5085 (2017) Article DOI: 10.1021/acs.jmedchem.7b00410 BindingDB Entry DOI: 10.7270/Q2JH3PM7
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50257058 (CHEMBL2386849) Show SMILES Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1ccc(F)cn1 Show InChI InChI=1S/C17H12F2N4O2/c1-10-4-13(25-14-5-12(19)7-20-9-14)6-15(22-10)17(24)23-16-3-2-11(18)8-21-16/h2-9H,1H3,(H,21,23,24)	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.54E+3	n/a	n/a	n/a	n/a	n/a	n/a
Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States. Curated by ChEMBL					Assay Description Displacement of [125I] RTI-55 from human recombinant DAT expressed in CHO-S cell membranes				J Med Chem 60: 5072-5085 (2017) Article DOI: 10.1021/acs.jmedchem.7b00410 BindingDB Entry DOI: 10.7270/Q2JH3PM7
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50257058 (CHEMBL2386849) Show SMILES Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1ccc(F)cn1 Show InChI InChI=1S/C17H12F2N4O2/c1-10-4-13(25-14-5-12(19)7-20-9-14)6-15(22-10)17(24)23-16-3-2-11(18)8-21-16/h2-9H,1H3,(H,21,23,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States. Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes using tacrine as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by...				J Med Chem 60: 5072-5085 (2017) Article DOI: 10.1021/acs.jmedchem.7b00410 BindingDB Entry DOI: 10.7270/Q2JH3PM7
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50257058 (CHEMBL2386849) Show SMILES Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1ccc(F)cn1 Show InChI InChI=1S/C17H12F2N4O2/c1-10-4-13(25-14-5-12(19)7-20-9-14)6-15(22-10)17(24)23-16-3-2-11(18)8-21-16/h2-9H,1H3,(H,21,23,24)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States. Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes using (R)-bufuralol as substrate preincubated for 15 mins measured after 8 mins in presence or absence...				J Med Chem 60: 5072-5085 (2017) Article DOI: 10.1021/acs.jmedchem.7b00410 BindingDB Entry DOI: 10.7270/Q2JH3PM7
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor (Rattus norvegicus (Rat))	BDBM50257058 (CHEMBL2386849) Show SMILES Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1ccc(F)cn1 Show InChI InChI=1S/C17H12F2N4O2/c1-10-4-13(25-14-5-12(19)7-20-9-14)6-15(22-10)17(24)23-16-3-2-11(18)8-21-16/h2-9H,1H3,(H,21,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.40	n/a	n/a	n/a	n/a	n/a	n/a
Dart Neuroscience LLC Curated by ChEMBL					Assay Description Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced response by calcium mobi...				ACS Med Chem Lett 4: 500-1 (2013) Article DOI: 10.1021/ml400138p BindingDB Entry DOI: 10.7270/Q20V8GQG
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50257058 (CHEMBL2386849) Show SMILES Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1ccc(F)cn1 Show InChI InChI=1S/C17H12F2N4O2/c1-10-4-13(25-14-5-12(19)7-20-9-14)6-15(22-10)17(24)23-16-3-2-11(18)8-21-16/h2-9H,1H3,(H,21,23,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA. Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins ...				Bioorg Med Chem Lett 27: 4858-4866 (2017) Article DOI: 10.1016/j.bmcl.2017.09.042 BindingDB Entry DOI: 10.7270/Q2V1278Z
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50257058 (CHEMBL2386849) Show SMILES Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1ccc(F)cn1 Show InChI InChI=1S/C17H12F2N4O2/c1-10-4-13(25-14-5-12(19)7-20-9-14)6-15(22-10)17(24)23-16-3-2-11(18)8-21-16/h2-9H,1H3,(H,21,23,24)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA. Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate pretreated for 15 mins followed by NADPH addition measured after 8...				Bioorg Med Chem Lett 27: 4858-4866 (2017) Article DOI: 10.1016/j.bmcl.2017.09.042 BindingDB Entry DOI: 10.7270/Q2V1278Z
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50257058 (CHEMBL2386849) Show SMILES Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1ccc(F)cn1 Show InChI InChI=1S/C17H12F2N4O2/c1-10-4-13(25-14-5-12(19)7-20-9-14)6-15(22-10)17(24)23-16-3-2-11(18)8-21-16/h2-9H,1H3,(H,21,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA. Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins ...				Bioorg Med Chem Lett 27: 4858-4866 (2017) Article DOI: 10.1016/j.bmcl.2017.09.042 BindingDB Entry DOI: 10.7270/Q2V1278Z
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50257058 (CHEMBL2386849) Show SMILES Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1ccc(F)cn1 Show InChI InChI=1S/C17H12F2N4O2/c1-10-4-13(25-14-5-12(19)7-20-9-14)6-15(22-10)17(24)23-16-3-2-11(18)8-21-16/h2-9H,1H3,(H,21,23,24)	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.38E+3	n/a	n/a	n/a	n/a	n/a	n/a
Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States. Curated by ChEMBL					Assay Description Inhibition of human recombinant DAT expressed in CHO-S cells assessed as reduction in [3H]-dopamine uptake preincubated for 20 mins followed by [3H]-...				J Med Chem 60: 5072-5085 (2017) Article DOI: 10.1021/acs.jmedchem.7b00410 BindingDB Entry DOI: 10.7270/Q2JH3PM7
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor (Rattus norvegicus (Rat))	BDBM50257058 (CHEMBL2386849) Show SMILES Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1ccc(F)cn1 Show InChI InChI=1S/C17H12F2N4O2/c1-10-4-13(25-14-5-12(19)7-20-9-14)6-15(22-10)17(24)23-16-3-2-11(18)8-21-16/h2-9H,1H3,(H,21,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.10	n/a	n/a	n/a	n/a	n/a	n/a
Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States. Curated by ChEMBL					Assay Description Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...				J Med Chem 60: 5072-5085 (2017) Article DOI: 10.1021/acs.jmedchem.7b00410 BindingDB Entry DOI: 10.7270/Q2JH3PM7
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50257058 (CHEMBL2386849) Show SMILES Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1ccc(F)cn1 Show InChI InChI=1S/C17H12F2N4O2/c1-10-4-13(25-14-5-12(19)7-20-9-14)6-15(22-10)17(24)23-16-3-2-11(18)8-21-16/h2-9H,1H3,(H,21,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins b...				Bioorg Med Chem Lett 27: 4858-4866 (2017) Article DOI: 10.1016/j.bmcl.2017.09.042 BindingDB Entry DOI: 10.7270/Q2V1278Z
					More data for this Ligand-Target Pair