MK-8776   Click here for help

GtoPdb Ligand ID: 7943

Synonyms: MK 8776 | SCH 900776
Compound class: Synthetic organic
Comment: The discovery and synthesis of MK-8776 (a.k.a. SCH 900776) is described in [2], where it is compound 9b. In the article by Guzi et al (2011) [1], the compound is shown with an (R) stereo center (see PubChem CID 46239015), whereas it is shown with no stereochemistry by Labroli et al (2011). MK-8776 is primarily an inhibitor of checkpoint kinase 1 (CHK1), with minimal inhibitory activity on cyclin dependent kinase 2 (CDK2).
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 86.06
Molecular weight 375.08
XLogP 1.73
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES Cn1ncc(c1)c1cnn2c1nc(C1CCCNC1)c(c2N)Br
Isomeric SMILES Cn1ncc(c1)c1cnn2c1nc(C1CCCNC1)c(c2N)Br
InChI InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3
InChI Key GMIZZEXBPRLVIV-UHFFFAOYSA-N
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
checkpoint kinase 1 Primary target of this compound Hs Inhibitor Inhibition 8.5 pIC50 - 2
pIC50 8.5 (IC50 3x10-9 M) [2]
cyclin dependent kinase 2 Hs Inhibitor Inhibition 6.8 pIC50 - 2
pIC50 6.8 (IC50 1.6x10-7 M) [2]
Description: CDK2/cyclin A complex in assay