BDBM50354897 CHEMBL1837041

SMILES: CS(=O)(=O)N1Cc2nnc(C3CCN(CC3)c3ccccn3)n2-c2ccc(Cl)cc2C1

InChI Key: InChIKey=WTDORPHQLSCAEW-UHFFFAOYSA-N

Data: 8 IC50  1 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 9 hits for monomerid = 50354897   

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 1A (Homo sapiens (Human))	BDBM50354897 (CHEMBL1837041) Show SMILES CS(=O)(=O)N1Cc2nnc(C3CCN(CC3)c3ccccn3)n2-c2ccc(Cl)cc2C1 Show InChI InChI=1S/C21H23ClN6O2S/c1-31(29,30)27-13-16-12-17(22)5-6-18(16)28-20(14-27)24-25-21(28)15-7-10-26(11-8-15)19-4-2-3-9-23-19/h2-6,9,12,15H,7-8,10-11,13-14H2,1H3	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL 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
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of CYP1A2				Bioorg Med Chem Lett 21: 5684-7 (2011) Article DOI: 10.1016/j.bmcl.2011.08.038 BindingDB Entry DOI: 10.7270/Q2TB179T
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50354897 (CHEMBL1837041) Show SMILES CS(=O)(=O)N1Cc2nnc(C3CCN(CC3)c3ccccn3)n2-c2ccc(Cl)cc2C1 Show InChI InChI=1S/C21H23ClN6O2S/c1-31(29,30)27-13-16-12-17(22)5-6-18(16)28-20(14-27)24-25-21(28)15-7-10-26(11-8-15)19-4-2-3-9-23-19/h2-6,9,12,15H,7-8,10-11,13-14H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2C9				Bioorg Med Chem Lett 21: 5684-7 (2011) Article DOI: 10.1016/j.bmcl.2011.08.038 BindingDB Entry DOI: 10.7270/Q2TB179T
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50354897 (CHEMBL1837041) Show SMILES CS(=O)(=O)N1Cc2nnc(C3CCN(CC3)c3ccccn3)n2-c2ccc(Cl)cc2C1 Show InChI InChI=1S/C21H23ClN6O2S/c1-31(29,30)27-13-16-12-17(22)5-6-18(16)28-20(14-27)24-25-21(28)15-7-10-26(11-8-15)19-4-2-3-9-23-19/h2-6,9,12,15H,7-8,10-11,13-14H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2C19				Bioorg Med Chem Lett 21: 5684-7 (2011) Article DOI: 10.1016/j.bmcl.2011.08.038 BindingDB Entry DOI: 10.7270/Q2TB179T
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50354897 (CHEMBL1837041) Show SMILES CS(=O)(=O)N1Cc2nnc(C3CCN(CC3)c3ccccn3)n2-c2ccc(Cl)cc2C1 Show InChI InChI=1S/C21H23ClN6O2S/c1-31(29,30)27-13-16-12-17(22)5-6-18(16)28-20(14-27)24-25-21(28)15-7-10-26(11-8-15)19-4-2-3-9-23-19/h2-6,9,12,15H,7-8,10-11,13-14H2,1H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL 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
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 21: 5684-7 (2011) Article DOI: 10.1016/j.bmcl.2011.08.038 BindingDB Entry DOI: 10.7270/Q2TB179T
					More data for this Ligand-Target Pair
Vasopressin V1a receptor (Homo sapiens (Human))	BDBM50354897 (CHEMBL1837041) Show SMILES CS(=O)(=O)N1Cc2nnc(C3CCN(CC3)c3ccccn3)n2-c2ccc(Cl)cc2C1 Show InChI InChI=1S/C21H23ClN6O2S/c1-31(29,30)27-13-16-12-17(22)5-6-18(16)28-20(14-27)24-25-21(28)15-7-10-26(11-8-15)19-4-2-3-9-23-19/h2-6,9,12,15H,7-8,10-11,13-14H2,1H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...				Bioorg Med Chem Lett 21: 5684-7 (2011) Article DOI: 10.1016/j.bmcl.2011.08.038 BindingDB Entry DOI: 10.7270/Q2TB179T
					More data for this Ligand-Target Pair
Vasopressin V2 receptor (Homo sapiens (Human))	BDBM50354897 (CHEMBL1837041) Show SMILES CS(=O)(=O)N1Cc2nnc(C3CCN(CC3)c3ccccn3)n2-c2ccc(Cl)cc2C1 Show InChI InChI=1S/C21H23ClN6O2S/c1-31(29,30)27-13-16-12-17(22)5-6-18(16)28-20(14-27)24-25-21(28)15-7-10-26(11-8-15)19-4-2-3-9-23-19/h2-6,9,12,15H,7-8,10-11,13-14H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	13	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human V2 receptor				Bioorg Med Chem Lett 21: 5684-7 (2011) Article DOI: 10.1016/j.bmcl.2011.08.038 BindingDB Entry DOI: 10.7270/Q2TB179T
					More data for this Ligand-Target Pair
Vasopressin V2 receptor (Homo sapiens (Human))	BDBM50354897 (CHEMBL1837041) Show SMILES CS(=O)(=O)N1Cc2nnc(C3CCN(CC3)c3ccccn3)n2-c2ccc(Cl)cc2C1 Show InChI InChI=1S/C21H23ClN6O2S/c1-31(29,30)27-13-16-12-17(22)5-6-18(16)28-20(14-27)24-25-21(28)15-7-10-26(11-8-15)19-4-2-3-9-23-19/h2-6,9,12,15H,7-8,10-11,13-14H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	715	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Antagonist activity at human V2 receptor				Bioorg Med Chem Lett 21: 5684-7 (2011) Article DOI: 10.1016/j.bmcl.2011.08.038 BindingDB Entry DOI: 10.7270/Q2TB179T
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50354897 (CHEMBL1837041) Show SMILES CS(=O)(=O)N1Cc2nnc(C3CCN(CC3)c3ccccn3)n2-c2ccc(Cl)cc2C1 Show InChI InChI=1S/C21H23ClN6O2S/c1-31(29,30)27-13-16-12-17(22)5-6-18(16)28-20(14-27)24-25-21(28)15-7-10-26(11-8-15)19-4-2-3-9-23-19/h2-6,9,12,15H,7-8,10-11,13-14H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.07E+4	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]dofetilide from human ERG transfected in HEK293 cells by fluorescence polarization binding assay				Bioorg Med Chem Lett 21: 5684-7 (2011) Article DOI: 10.1016/j.bmcl.2011.08.038 BindingDB Entry DOI: 10.7270/Q2TB179T
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50354897 (CHEMBL1837041) Show SMILES CS(=O)(=O)N1Cc2nnc(C3CCN(CC3)c3ccccn3)n2-c2ccc(Cl)cc2C1 Show InChI InChI=1S/C21H23ClN6O2S/c1-31(29,30)27-13-16-12-17(22)5-6-18(16)28-20(14-27)24-25-21(28)15-7-10-26(11-8-15)19-4-2-3-9-23-19/h2-6,9,12,15H,7-8,10-11,13-14H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of CYP3A4				Bioorg Med Chem Lett 21: 5684-7 (2011) Article DOI: 10.1016/j.bmcl.2011.08.038 BindingDB Entry DOI: 10.7270/Q2TB179T
					More data for this Ligand-Target Pair