BDBM50442525 CHEMBL2440659::US8796295, Table 2: Compound: 1

SMILES: Cc1csc(NC(=O)c2cc(F)cc(Oc3cncnc3)c2)n1

InChI Key: InChIKey=AXVLPJHYYFHCHK-UHFFFAOYSA-N

Data: 1 KI  7 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 8 hits for monomerid = 50442525   

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
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM50442525 (CHEMBL2440659 | US8796295, Table 2: Compound: 1) Show SMILES Cc1csc(NC(=O)c2cc(F)cc(Oc3cncnc3)c2)n1 Show InChI InChI=1S/C15H11FN4O2S/c1-9-7-23-15(19-9)20-14(21)10-2-11(16)4-12(3-10)22-13-5-17-8-18-6-13/h2-8H,1H3,(H,19,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor allosteric binding site (unknown origin)				Bioorg Med Chem Lett 23: 5779-85 (2013) Article DOI: 10.1016/j.bmcl.2013.09.001 BindingDB Entry DOI: 10.7270/Q2X92CSQ
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM50442525 (CHEMBL2440659 | US8796295, Table 2: Compound: 1) Show SMILES Cc1csc(NC(=O)c2cc(F)cc(Oc3cncnc3)c2)n1 Show InChI InChI=1S/C15H11FN4O2S/c1-9-7-23-15(19-9)20-14(21)10-2-11(16)4-12(3-10)22-13-5-17-8-18-6-13/h2-8H,1H3,(H,19,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University US Patent					Assay Description The utility of the compounds in accordance with the present invention as negative allosteric modulators of metabotropic glutamate receptor activity, ...				US Patent US8796295 (2014) BindingDB Entry DOI: 10.7270/Q2542M8B
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM50442525 (CHEMBL2440659 | US8796295, Table 2: Compound: 1) Show SMILES Cc1csc(NC(=O)c2cc(F)cc(Oc3cncnc3)c2)n1 Show InChI InChI=1S/C15H11FN4O2S/c1-9-7-23-15(19-9)20-14(21)10-2-11(16)4-12(3-10)22-13-5-17-8-18-6-13/h2-8H,1H3,(H,19,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of mGluR5 (unknown origin)				Drug Metab Dispos 40: 1834-45 (2012) Article DOI: 10.1124/dmd.112.046136 BindingDB Entry DOI: 10.7270/Q26H4K3J
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor (Rattus norvegicus (Rat))	BDBM50442525 (CHEMBL2440659 | US8796295, Table 2: Compound: 1) Show SMILES Cc1csc(NC(=O)c2cc(F)cc(Oc3cncnc3)c2)n1 Show InChI InChI=1S/C15H11FN4O2S/c1-9-7-23-15(19-9)20-14(21)10-2-11(16)4-12(3-10)22-13-5-17-8-18-6-13/h2-8H,1H3,(H,19,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	24	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 1A2 (Homo sapiens (Human))	BDBM50442525 (CHEMBL2440659 | US8796295, Table 2: Compound: 1) Show SMILES Cc1csc(NC(=O)c2cc(F)cc(Oc3cncnc3)c2)n1 Show InChI InChI=1S/C15H11FN4O2S/c1-9-7-23-15(19-9)20-14(21)10-2-11(16)4-12(3-10)22-13-5-17-8-18-6-13/h2-8H,1H3,(H,19,20,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<100	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
Metabotropic glutamate receptor (Rattus norvegicus (Rat))	BDBM50442525 (CHEMBL2440659 | US8796295, Table 2: Compound: 1) Show SMILES Cc1csc(NC(=O)c2cc(F)cc(Oc3cncnc3)c2)n1 Show InChI InChI=1S/C15H11FN4O2S/c1-9-7-23-15(19-9)20-14(21)10-2-11(16)4-12(3-10)22-13-5-17-8-18-6-13/h2-8H,1H3,(H,19,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	24	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
Metabotropic glutamate receptor (Rattus norvegicus (Rat))	BDBM50442525 (CHEMBL2440659 | US8796295, Table 2: Compound: 1) Show SMILES Cc1csc(NC(=O)c2cc(F)cc(Oc3cncnc3)c2)n1 Show InChI InChI=1S/C15H11FN4O2S/c1-9-7-23-15(19-9)20-14(21)10-2-11(16)4-12(3-10)22-13-5-17-8-18-6-13/h2-8H,1H3,(H,19,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University US Patent					Assay Description The utility of the compounds in accordance with the present invention as negative allosteric modulators of metabotropic glutamate receptor activity, ...				US Patent US8796295 (2014) BindingDB Entry DOI: 10.7270/Q2542M8B
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM50442525 (CHEMBL2440659 | US8796295, Table 2: Compound: 1) Show SMILES Cc1csc(NC(=O)c2cc(F)cc(Oc3cncnc3)c2)n1 Show InChI InChI=1S/C15H11FN4O2S/c1-9-7-23-15(19-9)20-14(21)10-2-11(16)4-12(3-10)22-13-5-17-8-18-6-13/h2-8H,1H3,(H,19,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	49	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Allosteric modulation of human mGlu5 receptor expressed in HEK cells assessed as effect on glutamate-induced calcium mobilization				Bioorg Med Chem Lett 23: 5779-85 (2013) Article DOI: 10.1016/j.bmcl.2013.09.001 BindingDB Entry DOI: 10.7270/Q2X92CSQ
					More data for this Ligand-Target Pair