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Compound Detail

CHEMBL1095577

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CC1=C[C@@]2(O)OC(=O)C(C)=C2C[C@H]2[C@@H](C)CC[C@@]12O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1095577
Phase Preclinical
Structure Type MOL
InChI Key SEOLELWZKNPODR-YFZRIKAGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

264.3
MW (Da)
1.68
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.52
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 C15H20O4
MW 264.32
Aromatic Rings 0
Heavy Atoms 19
NP-Likeness 3.00

Activity Summary

IC50 1 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 6.51 6.51 310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 310.0 nM 6.51 Antiinflammatory activity against mouse RAW264.7 cells assessed as inhibition of... 20192236

Literature References

PubMed DOI Target Context # Activities
31150241 10.1021/acs.jnatprod.8b01049 SH-SY5Y 5
20192236 10.1021/np9005053 RAW264.7 1

Data from ChEMBL 36 via Core Engine