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Compound Detail

CHEMBL3358080

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C[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CC[C@]13C=C(CO)[C@H](CC[C@H]12)C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3358080
Phase Preclinical
Structure Type MOL
InChI Key XEQHVCXFKPCQNM-PMHNSBFUSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

318.5
MW (Da)
4.01
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.76
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 C20H30O3
MW 318.46
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 2.95

Activity Summary

IC50 3 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PBMC
CHEMBL613107
 IC50 8.0 7.05 10.0 2
RAW264.7
CHEMBL612557
 IC50 4.32 4.32 47800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PBMC IC50 = 10.0 nM 8.0 Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced TN... 25338180
PBMC IC50 = 800.0 nM 6.1 Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced IL... 25338180
RAW264.7 IC50 = 47800.0 nM 4.32 Anti-inflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS... 33476145

Literature References

PubMed DOI Target Context # Activities
25338180 10.1021/np500125x PBMC 3
33476145 10.1021/acs.jnatprod.0c00842 RAW264.7 2

Data from ChEMBL 36 via Core Engine