ASP4058

Ligand id: 9569

Name: ASP4058

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 76.83
Molecular weight 442.09
XLogP 6.33
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

View interactive charts of activity data from ChEMBL and GtoPdb across species (New!)

Bioactivity Comments
ASP4058 has a wider safety margin than the non-selective S1P agonist, fingolimod, for bradycardia and bronchoconstriction in rodents [4]. It is proposed that the selectivity profile of ASP4058 should minimise the risk of adverse effects thought to be mediated by S1P3 activation [1-2].
Selectivity at human GPCRs
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
S1P5 receptor Agonist Agonist 8.1 pEC50 - 4
pEC50 8.1 (EC50 7.5x10-9 M) [4]
Description: In a GTPγS binding assay.
S1P3 receptor Agonist Agonist 6.0 pEC50 - 4
pEC50 6.0 (EC50 9.2x10-7 M) [4]
Description: In a GTPγS binding assay.
S1P4 receptor Agonist Agonist 5.6 pEC50 - 4
pEC50 5.6 (EC50 2.3x10-6 M) [4]
Description: In a GTPγS binding assay.
S1P1 receptor Agonist Agonist 8.1 pIC50 - 4
pIC50 8.1 (IC50 7.4x10-9 M) [4]
Description: In a GTPγS binding assay.