compound 1a [PMID: 24900749]

Ligand id: 8128

Name: compound 1a [PMID: 24900749]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 107.14
Molecular weight 361.17
XLogP 2
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

View interactive charts of activity data from GtoPdb and ChEMBL (where available) across species

Bioactivity Comments
Off-targets include HIPK2 (homeodomain interacting protein kinase 2), DYRK3 (dual-specificity tyrosine-(Y)-phosphorylation regulated kinase 3) and PIM3 (Pim-3 proto-oncogene) [1]. Compound 1a inhibits CK2-mediated Akt phosphorylation in vitro and in vivo, and inhibits tumour growth in a colorectal cancer xenograft model [1].
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Affinity Units Concentration range (M) Reference
casein kinase 2, alpha 1 polypeptide subunit Hs Inhibitor Inhibition 8.0 pIC50 - 1
pIC50 8.0 (IC50 1x10-8 M) [1]
homeodomain interacting protein kinase 2 Hs Inhibitor Inhibition 7.4 pIC50 - 1
pIC50 7.4 (IC50 4x10-8 M) [1]
dual specificity tyrosine phosphorylation regulated kinase 3 Hs Inhibitor Inhibition 7.2 pIC50 - 1
pIC50 7.2 (IC50 7x10-8 M) [1]
Pim-3 proto-oncogene, serine/threonine kinase Hs Inhibitor Inhibition 6.8 pIC50 - 1
pIC50 6.8 (IC50 1.5x10-7 M) [1]