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 GtoPdb and ChEMBL (where available) across species

Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Affinity Units Concentration range (M) Reference
A2A receptor Hs Antagonist Antagonist 4.6 – 5.6 pKi - 1,8,10
pKi 4.6 – 5.6 [1,8,10]
A2B receptor Mm Antagonist Antagonist 4.9 pKi - 4
pKi 4.9 (Ki 1.3x10-5 M) [4]
A3 receptor Hs Antagonist Antagonist 4.9 pKi - 8
pKi 4.9 (Ki 1.33x10-5 M) [8]
A2B receptor Hs 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 Hs 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]
A2B receptor Rn Antagonist Antagonist 4.5 pKi - 4
pKi 4.5 (Ki 3x10-5 M) [4]
A2A receptor Rn 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 Rn 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 Rn Antagonist Antagonist <4.0 pKi - 3
pKi <4.0 (Ki >1x10-4 M) [3]
Selectivity at ion channels
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Affinity Units Concentration range (M) Reference
IP3R1 Hs Antagonist Antagonist - - -
mM range
RyR1 Hs Activator - - - -
pharmacological; mM range
RyR2 Hs Activator - - - -
pharmacological; mM range
RyR3 Hs Activator - - - -
pharmacological; mM range