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Compound Detail

CHEMBL510964

LEUCOPAXILLONE A
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CC(=O)O[C@H](C[C@@H](OC(C)=O)C(C)(C)O)[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CCC(=O)C4(C)C)[C@]3(C)CC[C@]12CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL510964
Name LEUCOPAXILLONE A
Phase Preclinical
Structure Type MOL
InChI Key VNEQIRWUIXRANF-NUXCKAEHSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

574.8
MW (Da)
5.79
ALogP
7
HBA
2
HBD
110.1
PSA (Ų)
0.28
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C34H54O7
MW 574.80
Aromatic Rings 0
Heavy Atoms 41
NP-Likeness 2.92

Activity Summary

IC50 3 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.1 5.1 7940.0 1
HepG2
CHEMBL395
 IC50 4.01 4.01 96700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 7940.0 nM 5.1 Cytotoxicity against human MCF7 cells after 24 hrs by MTT assay 15568769
HepG2 IC50 = 96700.0 nM 4.01 Cytotoxicity against human HepG2 cells after 24 hrs by MTT assay 15568769

Literature References

PubMed DOI Target Context # Activities
15568769 10.1021/np049883o A549 1
15568769 10.1021/np049883o CAKI-1 1
15568769 10.1021/np049883o HepG2 1
15568769 10.1021/np049883o MCF7 1
17190463 10.1021/np060213n NCI-H460 1

Data from ChEMBL 36 via Core Engine