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Compound Detail

CHEMBL102090

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CCCCC/C=C\CCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)CC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL102090
Phase Preclinical
Structure Type MOL
InChI Key PNDFEJQLAHUEBI-ZCPJJFRWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

434.6
MW (Da)
3.64
ALogP
5
HBA
1
HBD
87.7
PSA (Ų)
0.16
QED
0
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H43N2O5P
MW 434.56
Aromatic Rings 0
Heavy Atoms 29
NP-Likeness 0.64

Activity Summary

IC50 1 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phospholipase A2, major isoenzyme
CHEMBL4715
 IC50 5.22 5.22 6000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phospholipase A2, major isoenzyme IC50 = 6000.0 nM 5.22 In vitro inhibition of porcine pancreatic phospholipase A2 evaluated by monomeri... 1501221

Literature References

PubMed DOI Target Context # Activities
1501221 10.1021/jm00094a003 Phospholipase A2, major isoenzyme 1

Data from ChEMBL 36 via Core Engine