istradefylline

Ligand id: 5608

Name: istradefylline

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 76.9
Molecular weight 384.18
XLogP 2.33
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

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

Selectivity at human GPCRs
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
A2A receptor Antagonist Antagonist 7.0 – 7.9 pKi - 1-2
pKi 7.0 – 7.9 (Ki 9.12x10-8 – 1.2x10-8 M) [1-2]
A1 receptor Antagonist Antagonist 6.1 pKi - 2
pKi 6.1 (Ki 8.41x10-7 M) [2]
A3 receptor Antagonist Antagonist 5.3 pKi - 2
pKi 5.3 (Ki 4.47x10-6 M) [2]
A2B receptor Antagonist Antagonist <5.0 pKi - 2
pKi <5.0 (Ki >1x10-5 M) [2]
Selectivity at rat GPCRs
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
A2A receptor Antagonist Antagonist 8.4 – 8.7 pKi - 3-4
pKi 8.4 – 8.7 (Ki 4.46x10-9 – 2.2x10-9 M) [3-4]
A1 receptor Antagonist Antagonist 6.6 pKi - 2
pKi 6.6 (Ki 2.3x10-7 M) [2]