Ligand id: 9331

Name: etrasimod

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 62.32
Molecular weight 457.19
XLogP 6.56
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

View interactive charts of activity data from GtoPdb and ChEMBL (where available) across species

Bioactivity Comments
In in vitro β-arrestin recruitment assays APD334 has no measurable activity at S1P2 and S1P3 receptors, and low activity at S1P4 receptors [2]. EC50 for S1P5 receptors is around 4-fold lower than for the primary target S1P1. APD334 has similar ability to induce cAMP accumulation across S1P1 receptors from species including human, rat, mouse, monkey and dog. APD334 produces robust lymphocyte lowering in several preclinical species, and is effective in a mouse experimental autoimmune encephalomyelitis (EAE) model of multiple sclerosis [2].
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
S1P1 receptor Hs Agonist Agonist 8.2 pEC50 - 2
pEC50 8.2 (EC50 6.1x10-9 M) [2]
Description: In a β-arrestin recruitment assay.
S1P5 receptor Hs Agonist Agonist 7.6 pEC50 - 2
pEC50 7.6 (EC50 2.44x10-8 M) [2]
Description: In a β-arrestin recruitment assay.
S1P4 receptor Hs Agonist Agonist 6.8 pEC50 - 1-2
pEC50 6.8 (EC50 1.47x10-7 M) [1-2]
Description: In a β-arrestin recruitment assay.