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 GtoPdb and ChEMBL (where available) across species

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 nuclear hormone receptors
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Target Sp. Type Action Affinity Units Concentration range (M) Reference
Pregnane X receptor Hs Agonist Agonist 5.3 pEC50 - 3
pEC50 5.3 [3]
Selectivity at catalytic receptors
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Target Sp. Type Action Affinity Units Concentration range (M) Reference
TLR4 Mm Agonist Agonist - - - 1
[1]
Selectivity at other protein targets
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Target Sp. Type Action Affinity Units Concentration range (M) Reference
tubulin beta class I Hs Inhibitor Inhibition 8.1 pEC50 - 2
pEC50 8.1 (EC50 9x10-9 M) Mitotic cell cycle arrest in A431 cells [2]