netarsudil

Ligand id: 9322

Name: netarsudil

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 94.31
Molecular weight 453.21
XLogP 4.35
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
At 10 μM, AR-13324 inhibits NET by 96% and SERT by 94% [5]. In a kinase screening panel 0.5 μM AR-13324 inhibited 11 kinases by >90%. Of these 11, ROCK1, ROCK2, PKCδ and PKCη are the only four identified as potential targets for lowering intra-ocular pressure. The S-enantiomer is the more active isomer, with the R-enantiomer having a lower Ki of 106nM and the racemate having a Ki of 4.2nM vs. ROCK2 [5]. Preclinical evaluation is reported in [2].
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
Rho associated coiled-coil containing protein kinase 2 Hs Inhibitor Inhibition 8.7 pKi - 5
pKi 8.7 (Ki 2x10-9 M) [5]
Rho associated coiled-coil containing protein kinase 2 Hs Inhibitor Inhibition 7.9 pIC50 - 1
pIC50 7.9 (IC50 1.12x10-8 M) [1]
Rho associated coiled-coil containing protein kinase 1 Hs Inhibitor Inhibition 7.5 pIC50 - 1
pIC50 7.5 (IC50 3.26x10-8 M) [1]