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Compound Detail

CHEMBL3416014

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COc1cc(OC)c(C(=O)/C=C/c2ccc(C)cc2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3416014
Phase Preclinical
Structure Type MOL
InChI Key WHMKGWDMDYPXRP-MDZDMXLPSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
3.92
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H20O4
MW 312.37
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.13

Activity Summary

IC50 3 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.82 4.82 15000.0 1
HeLa
CHEMBL399
 IC50 4.77 4.77 17000.0 1
HepG2
CHEMBL395
 IC50 4.74 4.74 18400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 15000.0 nM 4.82 Cytotoxicity against human A549 cells assessed as inhibition of cell proliferati... 25629304
HeLa IC50 = 17000.0 nM 4.77 Cytotoxicity against human HeLa cells assessed as inhibition of cell proliferati... 25629304
HepG2 IC50 = 18400.0 nM 4.74 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