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Compound Detail

CHEMBL3415865

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COc1ccccc1/C=C/C(=O)c1c(O)cc(O)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3415865
Phase Preclinical
Structure Type MOL
InChI Key LLIKECJQGARRJS-BQYQJAHWSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

300.3
MW (Da)
3.01
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16O5
MW 300.31
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.66

Activity Summary

IC50 3 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.82 4.82 15300.0 1
HeLa
CHEMBL399
 IC50 4.36 4.36 43600.0 1
A549
CHEMBL392
 IC50 4.32 4.32 47700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 15300.0 nM 4.82 Cytotoxicity against human HepG2 cells assessed as inhibition of cell proliferat... 25629304
HeLa IC50 = 43600.0 nM 4.36 Cytotoxicity against human HeLa cells assessed as inhibition of cell proliferati... 25629304
A549 IC50 = 47700.0 nM 4.32 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