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Compound Detail

CHEMBL3416010

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COc1cc(/C=C/C(=O)c2c(O)cc(O)cc2OC)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3416010
Phase Preclinical
Structure Type MOL
InChI Key KCPASTPCEHYCGN-SNAWJCMRSA-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)
0.63
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 0.81

Activity Summary

IC50 3 meas. best 4.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.88 4.88 13300.0 1
HepG2
CHEMBL395
 IC50 4.75 4.75 17600.0 1
A549
CHEMBL392
 IC50 4.47 4.47 34000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 13300.0 nM 4.88 Cytotoxicity against human HeLa cells assessed as inhibition of cell proliferati... 25629304
HepG2 IC50 = 17600.0 nM 4.75 Cytotoxicity against human HepG2 cells assessed as inhibition of cell proliferat... 25629304
A549 IC50 = 34000.0 nM 4.47 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