compound 33 [PMID: 19364658]

Ligand id: 8163

Name: compound 33 [PMID: 19364658]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 6
Topological polar surface area 134.41
Molecular weight 338.1
XLogP 1.31
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

View interactive charts of activity data from ChEMBL and GtoPdb across species (New!)

Bioactivity Comments
Although compound 33 was designed as a MK2 inhibitor it has more potent off-target effects at other kinases in a kinase selectivity screen [1]. The highest potency effects are shown in the table below. We tag MK2 as the primary interaction as this was the intended molecular target.
Selectivity at human enzymes
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
Rho associated coiled-coil containing protein kinase 1 Inhibitor Inhibition 7.2 pIC50 - 1
pIC50 7.2 (IC50 6x10-8 M) [1]
checkpoint kinase 1 Inhibitor Inhibition 7.1 pIC50 - 1
pIC50 7.1 (IC50 9x10-8 M) [1]
casein kinase 1 gamma 1 Inhibitor Inhibition 6.8 pIC50 - 1
pIC50 6.8 (IC50 1.6x10-7 M) [1]
protein kinase A Inhibitor Inhibition 6.6 pIC50 - 1
pIC50 6.6 (IC50 2.7x10-7 M) [1]
ribosomal protein S6 kinase A1 Inhibitor Inhibition 6.5 pIC50 - 1
pIC50 6.5 (IC50 2.9x10-7 M) [1]
mitogen-activated protein kinase-activated protein kinase 2 Inhibitor Inhibition 6.4 pIC50 - 1
pIC50 6.4 (IC50 3.9x10-7 M) [1]