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Compound Detail

CHEMBL4860231

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C=C[C@]1(C)C[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4860231
Phase Preclinical
Structure Type MOL
InChI Key DVAGTAGGEQOKJU-IHWVXMPCSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

248.3
MW (Da)
2.23
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
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 3.25

Activity Summary

IC50 2 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 4.92 4.92 12000.0 1
Unchecked
CHEMBL612545
 IC50 4.85 4.85 14100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 12000.0 nM 4.92 Antiinflammatory activity in mouse RAW264.7 assessed as inhibition of LPS-induce... 33939429
Unchecked IC50 = 14100.0 nM 4.85 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
33939429 10.1021/acs.jnatprod.1c00146 Unchecked 1

Data from ChEMBL 36 via Core Engine