BDBM50174737 CHEMBL1357034

SMILES: Cc1sc2ncnc(N3CCC(CC3)C(=O)Nc3ccc(cc3)S(N)(=O)=O)c2c1C

InChI Key: InChIKey=CBQRSKMWUASQDA-UHFFFAOYSA-N

Data: 4 IC50  3 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 7 hits for monomerid = 50174737   

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))	BDBM50174737 (CHEMBL1357034) Show SMILES Cc1sc2ncnc(N3CCC(CC3)C(=O)Nc3ccc(cc3)S(N)(=O)=O)c2c1C Show InChI InChI=1S/C20H23N5O3S2/c1-12-13(2)29-20-17(12)18(22-11-23-20)25-9-7-14(8-10-25)19(26)24-15-3-5-16(6-4-15)30(21,27)28/h3-6,11,14H,7-10H2,1-2H3,(H,24,26)(H2,21,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				Bioorg Med Chem Lett 26: 3029-33 (2016) BindingDB Entry DOI: 10.7270/Q2DV1MTJ
					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50174737 (CHEMBL1357034) Show SMILES Cc1sc2ncnc(N3CCC(CC3)C(=O)Nc3ccc(cc3)S(N)(=O)=O)c2c1C Show InChI InChI=1S/C20H23N5O3S2/c1-12-13(2)29-20-17(12)18(22-11-23-20)25-9-7-14(8-10-25)19(26)24-15-3-5-16(6-4-15)30(21,27)28/h3-6,11,14H,7-10H2,1-2H3,(H,24,26)(H2,21,27,28)	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of CYP1A2 (unknown origin)				Bioorg Med Chem Lett 26: 3029-33 (2016) BindingDB Entry DOI: 10.7270/Q2DV1MTJ
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50174737 (CHEMBL1357034) Show SMILES Cc1sc2ncnc(N3CCC(CC3)C(=O)Nc3ccc(cc3)S(N)(=O)=O)c2c1C Show InChI InChI=1S/C20H23N5O3S2/c1-12-13(2)29-20-17(12)18(22-11-23-20)25-9-7-14(8-10-25)19(26)24-15-3-5-16(6-4-15)30(21,27)28/h3-6,11,14H,7-10H2,1-2H3,(H,24,26)(H2,21,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	5.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (unknown origin)				Bioorg Med Chem Lett 26: 3029-33 (2016) BindingDB Entry DOI: 10.7270/Q2DV1MTJ
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M4 (RAT)	BDBM50174737 (CHEMBL1357034) Show SMILES Cc1sc2ncnc(N3CCC(CC3)C(=O)Nc3ccc(cc3)S(N)(=O)=O)c2c1C Show InChI InChI=1S/C20H23N5O3S2/c1-12-13(2)29-20-17(12)18(22-11-23-20)25-9-7-14(8-10-25)19(26)24-15-3-5-16(6-4-15)30(21,27)28/h3-6,11,14H,7-10H2,1-2H3,(H,24,26)(H2,21,27,28)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	160	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Positive allosteric modulation of rat M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay				Bioorg Med Chem Lett 26: 3029-33 (2016) BindingDB Entry DOI: 10.7270/Q2DV1MTJ
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M4 (Homo sapiens (Human))	BDBM50174737 (CHEMBL1357034) Show SMILES Cc1sc2ncnc(N3CCC(CC3)C(=O)Nc3ccc(cc3)S(N)(=O)=O)c2c1C Show InChI InChI=1S/C20H23N5O3S2/c1-12-13(2)29-20-17(12)18(22-11-23-20)25-9-7-14(8-10-25)19(26)24-15-3-5-16(6-4-15)30(21,27)28/h3-6,11,14H,7-10H2,1-2H3,(H,24,26)(H2,21,27,28)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	410	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay				Bioorg Med Chem Lett 26: 3029-33 (2016) BindingDB Entry DOI: 10.7270/Q2DV1MTJ
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M4 (Homo sapiens (Human))	BDBM50174737 (CHEMBL1357034) Show SMILES Cc1sc2ncnc(N3CCC(CC3)C(=O)Nc3ccc(cc3)S(N)(=O)=O)c2c1C Show InChI InChI=1S/C20H23N5O3S2/c1-12-13(2)29-20-17(12)18(22-11-23-20)25-9-7-14(8-10-25)19(26)24-15-3-5-16(6-4-15)30(21,27)28/h3-6,11,14H,7-10H2,1-2H3,(H,24,26)(H2,21,27,28)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay				Bioorg Med Chem Lett 26: 3029-33 (2016) BindingDB Entry DOI: 10.7270/Q2DV1MTJ
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50174737 (CHEMBL1357034) Show SMILES Cc1sc2ncnc(N3CCC(CC3)C(=O)Nc3ccc(cc3)S(N)(=O)=O)c2c1C Show InChI InChI=1S/C20H23N5O3S2/c1-12-13(2)29-20-17(12)18(22-11-23-20)25-9-7-14(8-10-25)19(26)24-15-3-5-16(6-4-15)30(21,27)28/h3-6,11,14H,7-10H2,1-2H3,(H,24,26)(H2,21,27,28)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				Bioorg Med Chem Lett 26: 3029-33 (2016) BindingDB Entry DOI: 10.7270/Q2DV1MTJ
					More data for this Ligand-Target Pair