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

CHEMBL166952

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
O=C(O)Cc1ccc(CC(=O)C2c3cccc(O)c3C(=O)c3c(O)cccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL166952
Phase Preclinical
Structure Type MOL
InChI Key HFZLUCWDRHZVDJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
3.21
ALogP
5
HBA
3
HBD
111.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H18O6
MW 402.40
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.44

Activity Summary

IC50 2 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 5.77 5.77 1700.0 1
Unchecked
CHEMBL612545
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 1700.0 nM 5.77 Concentration required to inhibit 50% growth of HaCaT cells 11262091
Unchecked IC50 = 3000.0 nM 5.52 Inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes using nor... 11262091

Literature References

PubMed DOI Target Context # Activities
11262091 10.1021/jm001073w Unchecked 2
11262091 10.1021/jm001073w ADMET 1
11262091 10.1021/jm001073w No relevant target 1

Data from ChEMBL 36 via Core Engine