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Compound Detail

CHEMBL413068

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CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)C[C@]43O)C2)O[C@H](C)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL413068
Phase Preclinical
Structure Type MOL
InChI Key JLPDBLFIVFSOCC-YANMAMTOSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

576.7
MW (Da)
3.68
ALogP
9
HBA
2
HBD
120.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C32H48O9
MW 576.73
Aromatic Rings 0
Heavy Atoms 41
NP-Likeness 3.03

Activity Summary

IC50 4 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.24 6.24 570.0 1
ADMET
CHEMBL612558
 IC50 4.1 4.1 80000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 570.0 nM 6.24 Inhibition of induction of ICAM1 expression in human A549 cells in presence of I... 17595134
ADMET IC50 = 80000.0 nM 4.1 Growth inhibition of human WI38 cells 17595134

Literature References

PubMed DOI Target Context # Activities
17595134 10.1021/np068066g A549 3
17595134 10.1021/np068066g Unchecked 3
17595134 10.1021/np068066g ADMET 1
17595134 10.1021/np068066g WI-38 VA13 1
17595134 10.1021/np068066g HepG2 1

Data from ChEMBL 36 via Core Engine