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Compound Detail

CHEMBL3416019

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COc1cc(OC)c(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3416019
Phase Preclinical
Structure Type MOL
InChI Key IRUBEENXWHGALD-BQYQJAHWSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
3.63
ALogP
7
HBA
0
HBD
72.5
PSA (Ų)
0.48
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 C21H24O7
MW 388.42
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.36

Activity Summary

IC50 3 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.0 5.0 9900.0 1
HepG2
CHEMBL395
 IC50 4.78 4.78 16500.0 1
A549
CHEMBL392
 IC50 4.65 4.65 22300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 9900.0 nM 5.0 Cytotoxicity against human HeLa cells assessed as inhibition of cell proliferati... 25629304
HepG2 IC50 = 16500.0 nM 4.78 Cytotoxicity against human HepG2 cells assessed as inhibition of cell proliferat... 25629304
A549 IC50 = 22300.0 nM 4.65 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