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Compound Detail

CHEMBL3416017

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COc1cc(OC)c(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3416017
Phase Preclinical
Structure Type MOL
InChI Key TVKGYMYAOVADOP-SOFGYWHQSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
3.63
ALogP
6
HBA
0
HBD
63.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H22O6
MW 358.39
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.26

Activity Summary

IC50 3 meas. best 4.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.94 4.94 11600.0 1
HeLa
CHEMBL399
 IC50 4.74 4.74 18100.0 1
A549
CHEMBL392
 IC50 4.41 4.41 39100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 11600.0 nM 4.94 Cytotoxicity against human HepG2 cells assessed as inhibition of cell proliferat... 25629304
HeLa IC50 = 18100.0 nM 4.74 Cytotoxicity against human HeLa cells assessed as inhibition of cell proliferati... 25629304
A549 IC50 = 39100.0 nM 4.41 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