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Compound Detail

CHEMBL3325482

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C=C(C(=O)O)[C@@H]1CC[C@](C)(O)[C@@H]2CC(=O)C(C)=C2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3325482
Phase Preclinical
Structure Type MOL
InChI Key VCHULWRCOUYDBJ-HCKVZZMMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

264.3
MW (Da)
2.08
ALogP
3
HBA
2
HBD
74.6
PSA (Ų)
0.75
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 C15H20O4
MW 264.32
Aromatic Rings 0
Heavy Atoms 19
NP-Likeness 2.64

Activity Summary

IC50 1 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 6.33 6.33 470.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 470.0 nM 6.33 Inhibition of NO production in LPS-stimulated mouse RAW264.7 cells pre-incubated... 25176187

Literature References

PubMed DOI Target Context # Activities
25176187 10.1016/j.bmcl.2014.08.004 RAW264.7 2

Data from ChEMBL 36 via Core Engine