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Compound Detail

CHEMBL5288863

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COc1cc2ccc(=O)oc2cc1OC(=O)CCC(=O)O[C@@H]1O[C@@H]2C[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5288863
Phase Preclinical
Structure Type MOL
InChI Key JBAIFSFQBIQFAR-LREXROACSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

556.6
MW (Da)
4.70
ALogP
10
HBA
0
HBD
119.7
PSA (Ų)
0.21
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H36O10
MW 556.61
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness 1.94

Activity Summary

IC50 3 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.52 5.52 3050.0 1
SK-MEL3
CHEMBL614920
 IC50 5.39 5.39 4100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3050.0 nM 5.52 Cytotoxicity against human C3PV cells assessed as reduction in cell viability in... 37197457
SK-MEL3 IC50 = 4100.0 nM 5.39 Anticancer activity against human SK-MEL3 cells assessed as reduction in cell vi... 37197457

Literature References

PubMed DOI Target Context # Activities
37197457 10.1021/acsmedchemlett.3c00019 Unchecked 2
37197457 10.1021/acsmedchemlett.3c00019 SK-MEL3 1
37197457 10.1021/acsmedchemlett.3c00019 SK-MEL-28 1

Data from ChEMBL 36 via Core Engine