BDBM50249403 CHEMBL4091821

SMILES: Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C

InChI Key: InChIKey=BPGQEZBPFDQHIA-UHFFFAOYSA-N

Data: 5 IC50  15 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 20 hits for monomerid = 50249403   

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))	BDBM50249403 (CHEMBL4091821) Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Induction of CYP3A4 in cryopreserved human hepatocytes measured after 48 hrs				Bioorg Med Chem Lett 27: 2296-2301 (2017) Article DOI: 10.1016/j.bmcl.2017.04.043 BindingDB Entry DOI: 10.7270/Q23B62J8
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M4 (RAT)	BDBM50249403 (CHEMBL4091821) Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	12	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Positive allosteric modulation of rat M4 receptor assessed as increase in acetylcholine-induced calcium mobilization				Bioorg Med Chem Lett 27: 2296-2301 (2017) Article DOI: 10.1016/j.bmcl.2017.04.043 BindingDB Entry DOI: 10.7270/Q23B62J8
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M4 (Homo sapiens (Human))	BDBM50249403 (CHEMBL4091821) Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)	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	91	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 assessed as increase in acetylcholine-induced calcium mo...				Bioorg Med Chem Lett 27: 2296-2301 (2017) Article DOI: 10.1016/j.bmcl.2017.04.043 BindingDB Entry DOI: 10.7270/Q23B62J8
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50249403 (CHEMBL4091821) Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human ERG				Bioorg Med Chem Lett 27: 2296-2301 (2017) Article DOI: 10.1016/j.bmcl.2017.04.043 BindingDB Entry DOI: 10.7270/Q23B62J8
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50249403 (CHEMBL4091821) Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (unknown origin)				Bioorg Med Chem Lett 27: 2296-2301 (2017) Article DOI: 10.1016/j.bmcl.2017.04.043 BindingDB Entry DOI: 10.7270/Q23B62J8
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50249403 (CHEMBL4091821) Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.90E+4	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 27: 2296-2301 (2017) Article DOI: 10.1016/j.bmcl.2017.04.043 BindingDB Entry DOI: 10.7270/Q23B62J8
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M4 (RAT)	BDBM50249403 (CHEMBL4091821) Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	14	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Positive allosteric modulation of rat M4 receptor assessed as increase in acetylcholine-induced calcium mobilization				Bioorg Med Chem Lett 27: 2296-2301 (2017) Article DOI: 10.1016/j.bmcl.2017.04.043 BindingDB Entry DOI: 10.7270/Q23B62J8
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (Homo sapiens (Human))	BDBM50249403 (CHEMBL4091821) Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Activity at human M1 receptor				Bioorg Med Chem Lett 27: 2296-2301 (2017) Article DOI: 10.1016/j.bmcl.2017.04.043 BindingDB Entry DOI: 10.7270/Q23B62J8
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M2 (Homo sapiens (Human))	BDBM50249403 (CHEMBL4091821) Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Activity at human M2 receptor				Bioorg Med Chem Lett 27: 2296-2301 (2017) Article DOI: 10.1016/j.bmcl.2017.04.043 BindingDB Entry DOI: 10.7270/Q23B62J8
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50249403 (CHEMBL4091821) Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Activity at human M3 receptor				Bioorg Med Chem Lett 27: 2296-2301 (2017) Article DOI: 10.1016/j.bmcl.2017.04.043 BindingDB Entry DOI: 10.7270/Q23B62J8
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (RAT)	BDBM50249403 (CHEMBL4091821) Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Activity at rat M1 receptor				Bioorg Med Chem Lett 27: 2296-2301 (2017) Article DOI: 10.1016/j.bmcl.2017.04.043 BindingDB Entry DOI: 10.7270/Q23B62J8
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M2 (RAT)	BDBM50249403 (CHEMBL4091821) Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Activity at rat M2 receptor				Bioorg Med Chem Lett 27: 2296-2301 (2017) Article DOI: 10.1016/j.bmcl.2017.04.043 BindingDB Entry DOI: 10.7270/Q23B62J8
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (RAT)	BDBM50249403 (CHEMBL4091821) Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Activity at rat M3 receptor				Bioorg Med Chem Lett 27: 2296-2301 (2017) Article DOI: 10.1016/j.bmcl.2017.04.043 BindingDB Entry DOI: 10.7270/Q23B62J8
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M5 (RAT)	BDBM50249403 (CHEMBL4091821) Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Activity at rat M5 receptor				Bioorg Med Chem Lett 27: 2296-2301 (2017) Article DOI: 10.1016/j.bmcl.2017.04.043 BindingDB Entry DOI: 10.7270/Q23B62J8
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50249403 (CHEMBL4091821) Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Induction of CYP1A2 in cryopreserved human hepatocytes measured after 48 hrs				Bioorg Med Chem Lett 27: 2296-2301 (2017) Article DOI: 10.1016/j.bmcl.2017.04.043 BindingDB Entry DOI: 10.7270/Q23B62J8
					More data for this Ligand-Target Pair
Cytochrome P450 2B6 (Homo sapiens (Human))	BDBM50249403 (CHEMBL4091821) Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Induction of CYP2B6 in cryopreserved human hepatocytes measured after 48 hrs				Bioorg Med Chem Lett 27: 2296-2301 (2017) Article DOI: 10.1016/j.bmcl.2017.04.043 BindingDB Entry DOI: 10.7270/Q23B62J8
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M4 (Homo sapiens (Human))	BDBM50249403 (CHEMBL4091821) Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)	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	91	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 assessed as increase in acetylcholine-induced calcium mo...				Bioorg Med Chem Lett 27: 2296-2301 (2017) Article DOI: 10.1016/j.bmcl.2017.04.043 BindingDB Entry DOI: 10.7270/Q23B62J8
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50249403 (CHEMBL4091821) Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.00E+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 27: 2296-2301 (2017) Article DOI: 10.1016/j.bmcl.2017.04.043 BindingDB Entry DOI: 10.7270/Q23B62J8
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50249403 (CHEMBL4091821) Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt 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 University Medical Center Curated by ChEMBL					Assay Description Inhibition of CYP1A2 (unknown origin)				Bioorg Med Chem Lett 27: 2296-2301 (2017) Article DOI: 10.1016/j.bmcl.2017.04.043 BindingDB Entry DOI: 10.7270/Q23B62J8
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M5 (Homo sapiens (Human))	BDBM50249403 (CHEMBL4091821) Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Activity at human M5 receptor				Bioorg Med Chem Lett 27: 2296-2301 (2017) Article DOI: 10.1016/j.bmcl.2017.04.043 BindingDB Entry DOI: 10.7270/Q23B62J8
					More data for this Ligand-Target Pair