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

CHEMBL44061

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
COc1ccc(Cc2cc(O)c3c(c2)Cc2cccc(O)c2C3=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL44061
Phase Preclinical
Structure Type MOL
InChI Key GEIDJIHUDFKLLH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
3.83
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18O4
MW 346.38
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.75

Activity Summary

IC50 2 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HaCaT
CHEMBL614392
 IC50 6.52 6.52 300.0 1
Liposome
CHEMBL614676
 IC50 4.48 4.48 33000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HaCaT IC50 = 300.0 nM 6.52 Antiproliferative activity against HaCaT cells 8201600
Liposome IC50 = 33000.0 nM 4.48 Inhibition of 2,2'-azobis(2-aminopropane)hydrochloride (AAPH) induced lipid pero... 8201600

Literature References

PubMed DOI Target Context # Activities
8201600 10.1021/jm00037a017 Unchecked 2
8201600 10.1021/jm00037a017 Arachidonate 5-lipoxygenase 1
8201600 10.1021/jm00037a017 Liposome 1
8201600 10.1021/jm00037a017 HaCaT 1
8201600 10.1021/jm00037a017 No relevant target 1

Data from ChEMBL 36 via Core Engine