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Compound Detail

CHEMBL485296

EUPATOLIDE
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C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](O)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL485296
Name EUPATOLIDE
Phase Preclinical
Structure Type MOL
InChI Key PDEJECFRCJOMEN-OURLZOILSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

248.3
MW (Da)
2.52
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H20O3
MW 248.32
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 3.39

Activity Summary

IC50 2 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.14 5.14 7300.0 1
Unchecked
CHEMBL612545
 IC50 4.91 4.91 12200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 7300.0 nM 5.14 Antiinflammatory activity in mouse RAW264.7 assessed as inhibition of LPS-induce... 33939429
Unchecked IC50 = 12200.0 nM 4.91 Inhibition of LPS-indued NF-kappaB activation in mouse RAW264.7 cells preincubat... 33939429

Literature References

PubMed DOI Target Context # Activities
33939429 10.1021/acs.jnatprod.1c00146 RAW264.7 2
18329753 10.1016/j.ejmech.2008.01.003 KB 1
33939429 10.1021/acs.jnatprod.1c00146 Unchecked 1

Data from ChEMBL 36 via Core Engine