Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4060586

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC1(C)C=Cc2c(C3CCc4ccc(O)cc4O3)ccc(O)c2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4060586
Phase Preclinical
Structure Type MOL
InChI Key ZFKBBBZOIWZPTM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
4.35
ALogP
4
HBA
2
HBD
58.9
PSA (Ų)
0.82
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H20O4
MW 324.38
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 2.49

Activity Summary

IC50 2 meas. best 4.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hep 3B2
CHEMBL4296437
 IC50 4.24 4.24 57400.0 1
HepG2
CHEMBL395
 IC50 4.03 4.03 92800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hep 3B2 IC50 = 57400.0 nM 4.24 Cytotoxicity against human Hep3B cells by MTT assay 28371676
HepG2 IC50 = 92800.0 nM 4.03 Cytotoxicity against human HepG2 cells by MTT assay 28371676

Literature References

PubMed DOI Target Context # Activities
28371676 10.1016/j.ejmech.2017.03.072 Hep 3B2 2
28371676 10.1016/j.ejmech.2017.03.072 HepG2 2
28371676 10.1016/j.ejmech.2017.03.072 A549 2
28371676 10.1016/j.ejmech.2017.03.072 MCF7 2

Data from ChEMBL 36 via Core Engine