BDBM50091322 CHEMBL3582205

SMILES: CC1(C)CCN(Cc2ccc(cc2)-c2cnc3[nH]c4cnc(cc4c3c2)C#N)CC1

InChI Key: InChIKey=CKGDHIRAXSZJFQ-LIJZUSGWSA-N

Data: 2 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 3 hits for monomerid = 50091322   

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
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50091322 (CHEMBL3582205) Show SMILES CC1(C)CCN(Cc2ccc(cc2)-c2cnc3[nH]c4cnc(cc4c3c2)C#N)CC1 Show InChI InChI=1S/C20H33O19P3/c21-9-12-15(18(39-42(30,31)32)20(35-12)33-8-4-7-11-5-2-1-3-6-11)36-19-14(23)17(38-41(27,28)29)16(13(10-22)34-19)37-40(24,25)26/h1-3,5-6,12-23H,4,7-10H2,(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)/t12-,13?,14+,15+,16+,17?,18+,19+,20?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.40	n/a	n/a	n/a	n/a	n/a	n/a
Argenta Discovery Ltd. Curated by ChEMBL					Assay Description Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay				J Med Chem 58: 5053-74 (2015) Article DOI: 10.1021/acs.jmedchem.5b00464 BindingDB Entry DOI: 10.7270/Q2HD7XC5
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50091322 (CHEMBL3582205) Show SMILES CC1(C)CCN(Cc2ccc(cc2)-c2cnc3[nH]c4cnc(cc4c3c2)C#N)CC1 Show InChI InChI=1S/C20H33O19P3/c21-9-12-15(18(39-42(30,31)32)20(35-12)33-8-4-7-11-5-2-1-3-6-11)36-19-14(23)17(38-41(27,28)29)16(13(10-22)34-19)37-40(24,25)26/h1-3,5-6,12-23H,4,7-10H2,(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)/t12-,13?,14+,15+,16+,17?,18+,19+,20?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	172	n/a	n/a	n/a	n/a
Argenta Discovery Ltd. Curated by ChEMBL					Assay Description Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay				J Med Chem 58: 5053-74 (2015) Article DOI: 10.1021/acs.jmedchem.5b00464 BindingDB Entry DOI: 10.7270/Q2HD7XC5
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50091322 (CHEMBL3582205) Show SMILES CC1(C)CCN(Cc2ccc(cc2)-c2cnc3[nH]c4cnc(cc4c3c2)C#N)CC1 Show InChI InChI=1S/C20H33O19P3/c21-9-12-15(18(39-42(30,31)32)20(35-12)33-8-4-7-11-5-2-1-3-6-11)36-19-14(23)17(38-41(27,28)29)16(13(10-22)34-19)37-40(24,25)26/h1-3,5-6,12-23H,4,7-10H2,(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)/t12-,13?,14+,15+,16+,17?,18+,19+,20?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Argenta Discovery Ltd. Curated by ChEMBL					Assay Description Inhibition of human acetylcholine esterase by horseradish peroxidase-coupled fluorescence assay				J Med Chem 58: 5053-74 (2015) Article DOI: 10.1021/acs.jmedchem.5b00464 BindingDB Entry DOI: 10.7270/Q2HD7XC5
					More data for this Ligand-Target Pair