fingolimod

Ligand id: 2407

Name: fingolimod

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 66.48
Molecular weight 307.25
XLogP 6.61
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

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

Bioactivity Comments
Note that most of the bioactivity maps to the active metabolite FTY720-phosphate.
FTY720 exhibits no measurable agonist activity at human SIP2, SIP3 and SIP4 receptor subtypes, compared to SIP1 and SIP5 [4].
Selectivity at human GPCRs
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
S1P1 receptor Agonist Agonist 6.1 pIC50 - 4
pIC50 6.1 (IC50 8.4x10-7 M) [4]
S1P5 receptor Agonist Agonist 5.7 pIC50 - 4
pIC50 5.7 (IC50 2.1x10-6 M) [4]
Selectivity at mouse ion channels
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
Kir3.4 Activator Agonist - - 1x10-8 - 1x10-7 6
Conc range: 1x10-8 - 1x10-7 M [6]
Voltage: -90.0 mV
TRPM7 Channel blocker Inhibition 6.1 pIC50 - 8
pIC50 6.1 (IC50 7.2x10-7 M) [8]
Voltage: -100.0 – 100.0 mV
Ligand mentioned in the following text fields