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GtoPdb Ligand ID: 2499

PDB Ligand
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 0
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 20.23
Molecular weight 150.1
XLogP 3.25
No. Lipinski's rules broken 0
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Canonical SMILES Cc1ccc(c(c1)O)C(C)C
Isomeric SMILES Cc1ccc(c(c1)O)C(C)C
InChI InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3
Selectivity at ion channels
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
TRPA1 Hs Activator Activation 4.7 pEC50 6.25x10-6 - 2.5x10-5 1
pEC50 4.7 (EC50 2x10-5 M) Conc range: 6.25x10-6 - 2.5x10-5 M non-covalent [1]
Description: FLIPR calcium influx assay
Conditions: Human TRPA1-HEK293 stable cell line loaded with calcium 3 dye
TRPV3 Mm Activator Full agonist 3.3 pEC50 - 2
pEC50 3.3 [2]
Description: Patch clamp electrophysiology