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Compound Detail

CHEMBL152402

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CCCCCC/C=C/CC(=O)N[C@@H](CCC(=O)O)CSc1ccc2ccccc2c1

Basic Information

ChEMBL ID CHEMBL152402
Phase Preclinical
Structure Type MOL
InChI Key PLKZQOUEMBHADV-DORXLWPQSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

427.6
MW (Da)
6.20
ALogP
3
HBA
2
HBD
66.4
PSA (Ų)
0.21
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H33NO3S
MW 427.61
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.32

Activity Summary

IC50 3 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Group VII phospholipase A2
CHEMBL3651
IC50 7.8 7.8 16.0 1
Group 10 secretory phospholipase A2
CHEMBL4342
IC50 6.42 6.42 380.0 1
Phospholipase A2, membrane associated
CHEMBL3474
IC50 5.73 5.73 1850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
8126692 10.1021/jm00031a001 Group VII phospholipase A2 1
8126692 10.1021/jm00031a001 Group 10 secretory phospholipase A2 1
8126692 10.1021/jm00031a001 Phospholipase A2, membrane associated 1

Data from ChEMBL 36 via Core Engine