BDBM50538427 CHEMBL4641666

SMILES: COc1nn(C)cc1C(=O)Nc1cccc(n1)-c1cncn1C(C)C

InChI Key: InChIKey=FDGHCHUHLVBKLS-UHFFFAOYSA-N

Data: 5 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 5 hits for monomerid = 50538427   

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
Mitogen-activated protein kinase kinase kinase 5 (Homo sapiens (Human))	BDBM50538427 (CHEMBL4641666) Show SMILES COc1nn(C)cc1C(=O)Nc1cccc(n1)-c1cncn1C(C)C Show InChI InChI=1S/C17H20N6O2/c1-11(2)23-10-18-8-14(23)13-6-5-7-15(19-13)20-16(24)12-9-22(3)21-17(12)25-4/h5-11H,1-4H3,(H,19,20,24)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Curated by ChEMBL					Assay Description Inhibition of human ASK1 using myelin basic protein substrate preincubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-b...				ACS Med Chem Lett 11: 485-490 (2020)
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5 (Homo sapiens (Human))	BDBM50538427 (CHEMBL4641666) Show SMILES COc1nn(C)cc1C(=O)Nc1cccc(n1)-c1cncn1C(C)C Show InChI InChI=1S/C17H20N6O2/c1-11(2)23-10-18-8-14(23)13-6-5-7-15(19-13)20-16(24)12-9-22(3)21-17(12)25-4/h5-11H,1-4H3,(H,19,20,24)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	93	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Curated by ChEMBL					Assay Description Inhibition of V5 tagged human ASK1 expressed in HEK293T cells assessed as reduction in T848 autophosphorylation incubated for 1 hr by MSD assay				ACS Med Chem Lett 11: 485-490 (2020)
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM50538427 (CHEMBL4641666) Show SMILES COc1nn(C)cc1C(=O)Nc1cccc(n1)-c1cncn1C(C)C Show InChI InChI=1S/C17H20N6O2/c1-11(2)23-10-18-8-14(23)13-6-5-7-15(19-13)20-16(24)12-9-22(3)21-17(12)25-4/h5-11H,1-4H3,(H,19,20,24)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Curated by ChEMBL					Assay Description Inhibition of human ERG				ACS Med Chem Lett 11: 485-490 (2020)
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50538427 (CHEMBL4641666) Show SMILES COc1nn(C)cc1C(=O)Nc1cccc(n1)-c1cncn1C(C)C Show InChI InChI=1S/C17H20N6O2/c1-11(2)23-10-18-8-14(23)13-6-5-7-15(19-13)20-16(24)12-9-22(3)21-17(12)25-4/h5-11H,1-4H3,(H,19,20,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	700	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (unknown origin) using tolbutamide as substrate				ACS Med Chem Lett 11: 485-490 (2020)
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50538427 (CHEMBL4641666) Show SMILES COc1nn(C)cc1C(=O)Nc1cccc(n1)-c1cncn1C(C)C Show InChI InChI=1S/C17H20N6O2/c1-11(2)23-10-18-8-14(23)13-6-5-7-15(19-13)20-16(24)12-9-22(3)21-17(12)25-4/h5-11H,1-4H3,(H,19,20,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	5.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin) using midazolam as substrate				ACS Med Chem Lett 11: 485-490 (2020)
					More data for this Ligand-Target Pair