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Compound Detail

CHEMBL109073

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CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=CCC(C2=CC(=O)OC2O)OC1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL109073
Phase Preclinical
Structure Type MOL
InChI Key FIVWLOUIQSKMNV-XURGJTJWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
4.63
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.43
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H34O5
MW 402.53
Aromatic Rings 0
Heavy Atoms 29
NP-Likeness 2.73

Activity Summary

IC50 2 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phospholipase A2
CHEMBL4807
 IC50 6.3 6.3 500.0 1
Phospholipase A2, membrane associated
CHEMBL3474
 IC50 6.05 6.05 900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phospholipase A2 IC50 = 500.0 nM 6.3 Inhibitory activity against bee secretory Phospholipase A2 enzyme 9703468
Phospholipase A2, membrane associated IC50 = 900.0 nM 6.05 Inhibitory activity against human synovial recombinant Phospholipase enzyme 9703468

Literature References

PubMed DOI Target Context # Activities
9703468 10.1021/jm980027h Phospholipase A2 12
9703468 10.1021/jm980027h Phospholipase A2, membrane associated 2
9703468 10.1021/jm980027h Mus musculus 2
9703468 10.1021/jm980027h Phospholipase A2, major isoenzyme 1

Data from ChEMBL 36 via Core Engine