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Compound Detail

CHEMBL3416016

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

Basic Information

ChEMBL ID CHEMBL3416016
Phase Preclinical
Structure Type MOL
InChI Key BAHHZVVNFAOLAZ-SOFGYWHQSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
3.32
ALogP
6
HBA
1
HBD
74.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H20O6
MW 344.36
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.58

Activity Summary

IC50 3 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.77 4.77 17000.0 1
A549
CHEMBL392
 IC50 4.36 4.36 43800.0 1
HeLa
CHEMBL399
 IC50 4.35 4.35 44900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 17000.0 nM 4.77 Cytotoxicity against human HepG2 cells assessed as inhibition of cell proliferat... 25629304
A549 IC50 = 43800.0 nM 4.36 Cytotoxicity against human A549 cells assessed as inhibition of cell proliferati... 25629304
HeLa IC50 = 44900.0 nM 4.35 Cytotoxicity against human HeLa 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