ingenol mebutate

Ligand id: 7443

Name: ingenol mebutate

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 104.06
Molecular weight 430.24
XLogP 3.21
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
Although a binding study across PKC isoforms shows no selectivity in binding, PKC δ is believed to be the primary target of ingenol mebutate based on other differential actions of the drug on this particular isozyme [2]. For example, Figure 9 in [2] indicates that the kinase activity of PKCδ is activated more potently by ingenol mebutate than is PKCα.
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Affinity Units Concentration range (M) Reference
protein kinase C beta Hs Activator Activation 10.0 pKi - 2
pKi 10.0 (Ki 1.05x10-10 M) [2]
protein kinase C gamma Hs Activator Activation 9.8 pKi - 2
pKi 9.8 (Ki 1.62x10-10 M) [2]
protein kinase C epsilon Hs Activator Activation 9.8 pKi - 2
pKi 9.8 (Ki 1.71x10-10 M) [2]
protein kinase C alpha Hs Activator Activation 9.5 pKi - 2
pKi 9.5 (Ki 3x10-10 M) [2]
protein kinase C delta Hs Activator Activation 9.4 pKi - 2
pKi 9.4 (Ki 3.76x10-10 M) [2]