BDBM50253092 CHEMBL4062319

SMILES: Cc1nnc2sc(C(=O)NC3CN(C3)c3cccc(F)c3F)c(N)c2c1C

InChI Key: InChIKey=KWYCAGNWNMBWOL-UHFFFAOYSA-N

Data: 6 IC50  2 EC50

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 = 50253092   

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 2C9 (Homo sapiens (Human))	BDBM50253092 (CHEMBL4062319) Show SMILES Cc1nnc2sc(C(=O)NC3CN(C3)c3cccc(F)c3F)c(N)c2c1C Show InChI InChI=1S/C18H17F2N5OS/c1-8-9(2)23-24-18-13(8)15(21)16(27-18)17(26)22-10-6-25(7-10)12-5-3-4-11(19)14(12)20/h3-5,10H,6-7,21H2,1-2H3,(H,22,26)	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	3.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University School of Medicine, Nashville, TN 37232, USA. Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (unknown origin)				Bioorg Med Chem Lett 27: 2990-2995 (2017) Article DOI: 10.1016/j.bmcl.2017.05.014 BindingDB Entry DOI: 10.7270/Q2MS3W6Q
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50253092 (CHEMBL4062319) Show SMILES Cc1nnc2sc(C(=O)NC3CN(C3)c3cccc(F)c3F)c(N)c2c1C Show InChI InChI=1S/C18H17F2N5OS/c1-8-9(2)23-24-18-13(8)15(21)16(27-18)17(26)22-10-6-25(7-10)12-5-3-4-11(19)14(12)20/h3-5,10H,6-7,21H2,1-2H3,(H,22,26)	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	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University School of Medicine, Nashville, TN 37232, USA. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				Bioorg Med Chem Lett 27: 2990-2995 (2017) Article DOI: 10.1016/j.bmcl.2017.05.014 BindingDB Entry DOI: 10.7270/Q2MS3W6Q
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4 (Homo sapiens (Human))	BDBM50253092 (CHEMBL4062319) Show SMILES Cc1nnc2sc(C(=O)NC3CN(C3)c3cccc(F)c3F)c(N)c2c1C Show InChI InChI=1S/C18H17F2N5OS/c1-8-9(2)23-24-18-13(8)15(21)16(27-18)17(26)22-10-6-25(7-10)12-5-3-4-11(19)14(12)20/h3-5,10H,6-7,21H2,1-2H3,(H,22,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	19	n/a	n/a	n/a	n/a
Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University School of Medicine, Nashville, TN 37232, USA. Curated by ChEMBL					Assay Description Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium m...				Bioorg Med Chem Lett 27: 2990-2995 (2017) Article DOI: 10.1016/j.bmcl.2017.05.014 BindingDB Entry DOI: 10.7270/Q2MS3W6Q
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4 (Homo sapiens (Human))	BDBM50253092 (CHEMBL4062319) Show SMILES Cc1nnc2sc(C(=O)NC3CN(C3)c3cccc(F)c3F)c(N)c2c1C Show InChI InChI=1S/C18H17F2N5OS/c1-8-9(2)23-24-18-13(8)15(21)16(27-18)17(26)22-10-6-25(7-10)12-5-3-4-11(19)14(12)20/h3-5,10H,6-7,21H2,1-2H3,(H,22,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	19	n/a	n/a	n/a	n/a
Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University School of Medicine, Nashville, TN 37232, USA. Curated by ChEMBL					Assay Description Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium m...				Bioorg Med Chem Lett 27: 2990-2995 (2017) Article DOI: 10.1016/j.bmcl.2017.05.014 BindingDB Entry DOI: 10.7270/Q2MS3W6Q
					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50253092 (CHEMBL4062319) Show SMILES Cc1nnc2sc(C(=O)NC3CN(C3)c3cccc(F)c3F)c(N)c2c1C Show InChI InChI=1S/C18H17F2N5OS/c1-8-9(2)23-24-18-13(8)15(21)16(27-18)17(26)22-10-6-25(7-10)12-5-3-4-11(19)14(12)20/h3-5,10H,6-7,21H2,1-2H3,(H,22,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University School of Medicine, Nashville, TN 37232, USA. Curated by ChEMBL					Assay Description Inhibition of CYP1A2 (unknown origin)				Bioorg Med Chem Lett 27: 2990-2995 (2017) Article DOI: 10.1016/j.bmcl.2017.05.014 BindingDB Entry DOI: 10.7270/Q2MS3W6Q
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50253092 (CHEMBL4062319) Show SMILES Cc1nnc2sc(C(=O)NC3CN(C3)c3cccc(F)c3F)c(N)c2c1C Show InChI InChI=1S/C18H17F2N5OS/c1-8-9(2)23-24-18-13(8)15(21)16(27-18)17(26)22-10-6-25(7-10)12-5-3-4-11(19)14(12)20/h3-5,10H,6-7,21H2,1-2H3,(H,22,26)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University School of Medicine, Nashville, TN 37232, USA. Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				Bioorg Med Chem Lett 27: 2990-2995 (2017) Article DOI: 10.1016/j.bmcl.2017.05.014 BindingDB Entry DOI: 10.7270/Q2MS3W6Q
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50253092 (CHEMBL4062319) Show SMILES Cc1nnc2sc(C(=O)NC3CN(C3)c3cccc(F)c3F)c(N)c2c1C Show InChI InChI=1S/C18H17F2N5OS/c1-8-9(2)23-24-18-13(8)15(21)16(27-18)17(26)22-10-6-25(7-10)12-5-3-4-11(19)14(12)20/h3-5,10H,6-7,21H2,1-2H3,(H,22,26)	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	450	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University School of Medicine, Nashville, TN 37232, USA. Curated by ChEMBL					Assay Description Displacement of [3H]BTCP from human recombinant dopamine transporter expressed in CHO cells				Bioorg Med Chem Lett 27: 2990-2995 (2017) Article DOI: 10.1016/j.bmcl.2017.05.014 BindingDB Entry DOI: 10.7270/Q2MS3W6Q
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50253092 (CHEMBL4062319) Show SMILES Cc1nnc2sc(C(=O)NC3CN(C3)c3cccc(F)c3F)c(N)c2c1C Show InChI InChI=1S/C18H17F2N5OS/c1-8-9(2)23-24-18-13(8)15(21)16(27-18)17(26)22-10-6-25(7-10)12-5-3-4-11(19)14(12)20/h3-5,10H,6-7,21H2,1-2H3,(H,22,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University School of Medicine, Nashville, TN 37232, USA. Curated by ChEMBL					Assay Description Inhibition of CYP2C19 (unknown origin)				Bioorg Med Chem Lett 27: 2990-2995 (2017) Article DOI: 10.1016/j.bmcl.2017.05.014 BindingDB Entry DOI: 10.7270/Q2MS3W6Q
					More data for this Ligand-Target Pair