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Compound Detail

CHEMBL3358082

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

Basic Information

ChEMBL ID CHEMBL3358082
Phase Preclinical
Structure Type MOL
InChI Key YQNLDLVKFNZFTI-POLCOUMTSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
4.10
ALogP
2
HBA
2
HBD
74.6
PSA (Ų)
0.80
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 C20H28O4
MW 332.44
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 2.70

Activity Summary

IC50 4 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PBMC
CHEMBL613107
 IC50 8.52 6.44 3.0 3
RAW264.7
CHEMBL612557
 IC50 4.29 4.29 51100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PBMC IC50 = 3.0 nM 8.52 Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced IL... 25338180
PBMC IC50 = 2100.0 nM 5.68 Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced TN... 25338180
PBMC IC50 = 7500.0 nM 5.12 Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced IL... 25338180
RAW264.7 IC50 = 51100.0 nM 4.29 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
29762032 10.1021/acs.jnatprod.7b01017 SH-SY5Y 1

Data from ChEMBL 36 via Core Engine