Ligand id: 9610

Name: CBS-3595

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 85.11
Molecular weight 356.11
XLogP 3.92
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
In enzyme assays using PDE-4 isoforms the rank order of potency for CBS-3595 is D3 ∼D2 ≥ B1 ≥ A4 > C1 [1]. In a kinase profile screen several relevant off-targets were identified (JNK2α2, JNK3, and CK1δ may be relevant), although the MAPK δ and γ isoforms were not inhibited by CBS-3595 at a test concentration of 10 μM. CBS-3595 inhibits TNFα production in vitro with an IC50 of 700nM.
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Affinity Units Concentration range (M) Reference
mitogen-activated protein kinase 14 Hs Inhibitor Inhibition 6.3 pIC50 - 1
pIC50 6.3 (IC50 5x10-7 M) [1]
Description: In vitro determination.
phosphodiesterase 4D Hs Inhibitor Inhibition 6.1 pIC50 - 1
pIC50 6.1 (IC50 8x10-7 M) [1]
Description: Determined against the PDE4D3 splice variant.
phosphodiesterase 4B Hs Inhibitor Inhibition 5.7 pIC50 - 1
pIC50 5.7 (IC50 1.9x10-6 M) [1]
Description: Determined against the PDE4B1 splice variant.