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Compound Detail

CHEMBL3415858

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COc1ccc(/C=C/C(=O)c2c(OC)cc(O)c(CC=C(C)C)c2O)c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3415858
Phase Preclinical
Structure Type MOL
InChI Key VQPRSCHYGZBPMA-DHZHZOJOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
4.54
ALogP
7
HBA
2
HBD
94.5
PSA (Ų)
0.34
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28O7
MW 428.48
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 1.33

Activity Summary

IC50 2 meas. best 4.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.83 4.83 14800.0 1
A549
CHEMBL392
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 14800.0 nM 4.83 Cytotoxicity against human HepG2 cells assessed as inhibition of cell proliferat... 25629304
A549 IC50 = 18000.0 nM 4.75 Cytotoxicity against human A549 cells assessed as inhibition of cell proliferati... 25629304

Literature References

PubMed DOI Target Context # Activities
25629304 10.1021/jm5016507 HeLa 1
25629304 10.1021/jm5016507 A549 1
25629304 10.1021/jm5016507 HepG2 1

Data from ChEMBL 36 via Core Engine