caffeine

Ligand id: 407

Name: caffeine

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 0
Topological polar surface area 58.44
Molecular weight 194.08
XLogP -0.63
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 4.6 – 5.6 pKi - 1,8,10
pKi 4.6 – 5.6 [1,8,10]
A3 receptor Antagonist Antagonist 4.9 pKi - 8
pKi 4.9 (Ki 1.33x10-5 M) [8]
A2B receptor Antagonist Antagonist 4.5 – 5.0 pKi - 2-3,9
pKi 4.5 – 5.0 (Ki 3.38x10-5 – 1.04x10-5 M) [2-3,9]
A1 receptor Antagonist Antagonist 4.3 – 5.0 pKi - 1,6,8
pKi 4.3 – 5.0 (Ki 4.49x10-5 – 1.07x10-5 M) [1,6,8]
Selectivity at human ion channels
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
IP3R1 Antagonist Antagonist - - -
mM range
RyR1 Activator - - - -
pharmacological; mM range
RyR2 Activator - - - -
pharmacological; mM range
RyR3 Activator - - - -
pharmacological; mM range
Selectivity at mouse GPCRs
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
A2B receptor Antagonist Antagonist 4.9 pKi - 4
pKi 4.9 (Ki 1.3x10-5 M) [4]
Selectivity at rat GPCRs
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
A2B receptor Antagonist Antagonist 4.5 pKi - 4
pKi 4.5 (Ki 3x10-5 M) [4]
A2A receptor Antagonist Antagonist 4.3 – 4.5 pKi - 5,8,11
pKi 4.3 – 4.5 (Ki 4.8x10-5 – 3.25x10-5 M) [5,8,11]
A1 receptor Antagonist Antagonist 4.4 – 4.4 pKi - 5,7
pKi 4.4 – 4.4 (Ki 4.4x10-5 – 4.1x10-5 M) [5,7]
A3 receptor Antagonist Antagonist <4.0 pKi - 3
pKi <4.0 (Ki >1x10-4 M) [3]