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Compound Detail

CHEMBL4517144

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COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4517144
Phase Preclinical
Structure Type MOL
InChI Key LVMBIHPDKVZZOB-GARRWRKTSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

530.5
MW (Da)
0.84
ALogP
11
HBA
5
HBD
172.2
PSA (Ų)
0.21
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30O11
MW 530.53
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness 1.42

Activity Summary

IC50 4 meas. best 5.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.27 5.27 5400.0 1
AGS
CHEMBL613860
 IC50 5.23 5.23 5860.0 1
HeLa
CHEMBL399
 IC50 4.9 4.9 12470.0 1
HepG2
CHEMBL395
 IC50 4.73 4.73 18610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 5400.0 nM 5.27 Cytotoxicity against human HCT116 Cells 31129455
AGS IC50 = 5860.0 nM 5.23 Cytotoxicity against human AGS Cells 31129455
HeLa IC50 = 12470.0 nM 4.9 Cytotoxicity against human HeLa Cells 31129455
HepG2 IC50 = 18610.0 nM 4.73 Cytotoxicity against human HepG2 Cells 31129455

Literature References

PubMed DOI Target Context # Activities
31129455 10.1016/j.ejmech.2019.04.058 AGS 1
31129455 10.1016/j.ejmech.2019.04.058 HCT-116 1
31129455 10.1016/j.ejmech.2019.04.058 HepG2 1
31129455 10.1016/j.ejmech.2019.04.058 HeLa 1

Data from ChEMBL 36 via Core Engine