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Compound Detail

CHEMBL186096

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CCCCC(CC)C(=O)Oc1cc(O)cc(/C=C/c2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL186096
Phase Preclinical
Structure Type MOL
InChI Key UJLAVPXDPAKYLQ-OUKQBFOZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
5.68
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26O3
MW 338.45
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.40

Activity Summary

IC50 1 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 1700.0 nM 5.77 inhibitory concentration against PGE-2 production in LPS-stimulated RAW264.7 cel... 15501064

Literature References

PubMed DOI Target Context # Activities
15501064 10.1016/j.bmcl.2004.09.022 RAW264.7 1

Data from ChEMBL 36 via Core Engine