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Compound Detail

CHEMBL27478

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CCCCCCCCCCOc1ccc(OCCCSCCC(=O)O)cc1

Basic Information

ChEMBL ID CHEMBL27478
Phase Preclinical
Structure Type MOL
InChI Key QSCGJBZCENICTK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

396.6
MW (Da)
6.18
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H36O4S
MW 396.59
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.33

Activity Summary

IC50 1 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytosolic phospholipase A2 beta
CHEMBL4136
IC50 5.72 5.72 1900.0 1

Activity Data Samples

Top measurements by pChEMBL value

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