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Compound Detail

CHEMBL2397520

(+)-3-O-ACETYLALTHOLACTONE
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CC(=O)O[C@H]1[C@@H]2OC(=O)C=C[C@@H]2O[C@@H]1c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2397520
Name (+)-3-O-ACETYLALTHOLACTONE
Phase Preclinical
Structure Type MOL
InChI Key PQTDQVRTMJEDLP-ZGKBOVNRSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

274.3
MW (Da)
1.54
ALogP
5
HBA
0
HBD
61.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H14O5
MW 274.27
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 2.42

Activity Summary

IC50 2 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.46 4.46 34300.0 1
RAW264.7
CHEMBL612557
 IC50 4.44 4.44 36100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 34300.0 nM 4.46 Inhibition of LPS-induced NF-kappaB activation in mouse RAW264.7 cells after 18 ... 23735825
RAW264.7 IC50 = 36100.0 nM 4.44 Cytotoxicity against mouse RAW264.7 cells after 18 hrs by MTT assay 23735825

Literature References

PubMed DOI Target Context # Activities
23735825 10.1016/j.bmc.2013.04.055 RAW264.7 2
23735825 10.1016/j.bmc.2013.04.055 Unchecked 1

Data from ChEMBL 36 via Core Engine