Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3416015

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc(OC)c(C(=O)/C=C/c2ccc(O)c(O)c2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3416015
Phase Preclinical
Structure Type MOL
InChI Key YGWUMZCJAIUTIY-FNORWQNLSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

330.3
MW (Da)
3.02
ALogP
6
HBA
2
HBD
85.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18O6
MW 330.34
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.70

Activity Summary

IC50 3 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.09 5.09 8200.0 1
HeLa
CHEMBL399
 IC50 4.8 4.8 15800.0 1
HepG2
CHEMBL395
 IC50 4.56 4.56 27500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 8200.0 nM 5.09 Cytotoxicity against human A549 cells assessed as inhibition of cell proliferati... 25629304
HeLa IC50 = 15800.0 nM 4.8 Cytotoxicity against human HeLa cells assessed as inhibition of cell proliferati... 25629304
HepG2 IC50 = 27500.0 nM 4.56 Cytotoxicity against human HepG2 cells assessed as inhibition of cell proliferat... 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