paclitaxel

Ligand id: 2770

Name: paclitaxel

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 15
Hydrogen bond donors 4
Rotatable bonds 15
Topological polar surface area 221.29
Molecular weight 853.33
XLogP 6.15
No. Lipinski's rules broken 3

Molecular properties generated using the CDK

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

Bioactivity Comments
Paclitaxel (taxol) mimics the action of lipopolysaccharide (LPS) in mice but not in humans, by activating a TLR4.MD-2 complex [1].
Selectivity at human nuclear hormone receptors
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Target Type Action Affinity Units Concentration range (M) Reference
Pregnane X receptor Agonist Agonist 5.3 pEC50 - 3
pEC50 5.3 [3]
Selectivity at human other protein targets
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Target Type Action Affinity Units Concentration range (M) Reference
tubulin beta class I Inhibitor Inhibition 8.1 pEC50 - 2
pEC50 8.1 (EC50 9x10-9 M) Mitotic cell cycle arrest in A431 cells [2]
Selectivity at mouse catalytic receptors
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Target Type Action Affinity Units Concentration range (M) Reference
TLR4 Agonist Agonist - - - 1
[1]