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Compound Detail

CHEMBL3754403

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C[C@@H](C(=O)O)[C@@H]1C[C@@]2(C)C(=CC1=O)C=CC(=O)[C@@H]2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3754403
Phase Preclinical
Structure Type MOL
InChI Key KPMUWCKKPUHCGG-HHFXWNNXSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

262.3
MW (Da)
2.00
ALogP
3
HBA
1
HBD
71.4
PSA (Ų)
0.83
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 C15H18O4
MW 262.31
Aromatic Rings 0
Heavy Atoms 19
NP-Likeness 2.22

Activity Summary

IC50 2 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
N9
CHEMBL613516
 IC50 4.58 4.58 26100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
N9 IC50 = 26100.0 nM 4.58 Antiinflammatory activity in mouse N9 cells assessed as inhibition of LPS-induce... 26617964

Literature References

PubMed DOI Target Context # Activities
26617964 10.1021/acsmedchemlett.5b00241 N9 3

Data from ChEMBL 36 via Core Engine