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Compound Detail

CHEMBL3753914

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C[C@@H]1C(=O)C=CC2=CC(=O)[C@H]([C@@H](C)C(=O)O)C[C@@]21C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3753914
Phase Preclinical
Structure Type MOL
InChI Key KPMUWCKKPUHCGG-LIEMUPCESA-N
1
Targets
1
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 262.30
Aromatic Rings 0
Heavy Atoms 19
NP-Likeness 2.22

Activity Summary

IC50 1 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.42 6.42 380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 380.0 nM 6.42 Antiinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-induc... 26617964

Literature References

PubMed DOI Target Context # Activities
26617964 10.1021/acsmedchemlett.5b00241 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine