compound 16 [PMID: 18945615]

Ligand id: 8178

Name: compound 16 [PMID: 18945615]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 70.25
Molecular weight 413.19
XLogP 3.9
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
Reported off-targets include Aurora kinase A, GSK3β, JAK3, JNK2, KDR and MET [1].
We have tagged MK2 as this compound's primary molecular target for data metrics purposes only. We fully acknowledge inhibition of secondary targets and include significant kinase interactions in the table below.
Selectivity at human enzymes
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
mitogen-activated protein kinase-activated protein kinase 5 Inhibitor Inhibition 7.6 pIC50 - 1
pIC50 7.6 (IC50 2.4x10-8 M) [1]
mitogen-activated protein kinase-activated protein kinase 2 Inhibitor Inhibition 7.3 pIC50 - 1
pIC50 7.3 (IC50 5.1x10-8 M) [1]
aurora kinase A Inhibitor Inhibition 7.0 pIC50 - 1
pIC50 7.0 (IC50 9.3x10-8 M) [1]
Selectivity at human catalytic receptors
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
MET proto-oncogene, receptor tyrosine kinase Inhibitor Inhibition 7.1 pIC50 - 1
pIC50 7.1 (IC50 8.5x10-8 M) [1]