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Compound Detail

CHEMBL283294

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CCCCCCCCCCCCCCOc1ccc(OCC(=O)CSCCC(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL283294
Phase Preclinical
Structure Type MOL
InChI Key UAZOBYLSJYHTSE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

466.7
MW (Da)
6.92
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.19
QED
1
Ro5 Violations
22
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H42O5S
MW 466.68
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness -0.27

Activity Summary

IC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytosolic phospholipase A2 beta
CHEMBL4136
 IC50 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytosolic phospholipase A2 beta IC50 = 400.0 nM 6.4 Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay 11882004

Literature References

PubMed DOI Target Context # Activities
11882004 10.1021/jm011050x Cytosolic phospholipase A2 beta 1
11882004 10.1021/jm011050x No relevant target 1

Data from ChEMBL 36 via Core Engine