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Compound Detail

CHEMBL397954

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CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(S(=O)(=O)N(C)C)ccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL397954
Phase Preclinical
Structure Type MOL
InChI Key GZJLLHSKWSYCDG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

484.7
MW (Da)
5.44
ALogP
5
HBA
0
HBD
68.6
PSA (Ų)
0.29
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 C27H36N2O4S
MW 484.66
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.13

Activity Summary

IC50 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytosolic phospholipase A2
CHEMBL3816
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytosolic phospholipase A2 IC50 = 500.0 nM 6.3 Inhibition of human platelet cPLA2-alpha assessed as arachidonic acid release by... 17320401

Literature References

PubMed DOI Target Context # Activities
17320401 10.1016/j.bmc.2007.02.016 Cytosolic phospholipase A2 1

Data from ChEMBL 36 via Core Engine