compound 43 [PMID: 26751273]

Ligand id: 9492

Name: compound 43 [PMID: 26751273]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 121.61
Molecular weight 461.13
XLogP 3.17
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
Compound 43 is active in vivo [1].
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Affinity Units Concentration range (M) Reference
S1P1 receptor Hs Agonist Agonist 8.8 pEC50 - 1
pEC50 8.8 [1]
Description: In β-arrestin and receptor internalisation assays.
S1P5 receptor Hs Agonist Agonist 7.8 pEC50 - 1
pEC50 7.8 (EC50 1.66x10-8 M) [1]
Description: In an aequorin calcium accumulation assay.
S1P3 receptor Hs Agonist Agonist 5.1 pEC50 - 1
pEC50 5.1 (EC50 7.943x10-6 M) [1]
Description: In a GTPγS assay.
S1P2 receptor Hs Agonist Agonist >4.5 pEC50 - 1
pEC50 >4.5 (EC50 <3.163x10-5 M) [1]
Description: In a S1P2R yeast reporter assay.
S1P4 receptor Hs Agonist Agonist >4.4 pEC50 - 1
pEC50 >4.4 (EC50 <3.981x10-5 M) [1]
Description: In an aequorin calcium accumulation assay.