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Compound Detail

CHEMBL120850

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NC(=O)C(=O)c1c(C2CC2)c(CC2CCCC2)n2cccc(OCC(=O)O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL120850
Phase Preclinical
Structure Type MOL
InChI Key LGKALSZFNRTWKP-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
2.68
ALogP
5
HBA
2
HBD
111.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N2O5
MW 384.43
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.42

Activity Summary

IC50 2 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phospholipase A2
CHEMBL4426
 IC50 7.54 7.3 29.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phospholipase A2 IC50 = 29.0 nM 7.54 Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic ... 8809154
Phospholipase A2 IC50 = 88.0 nM 7.06 Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2... 8809154

Literature References

PubMed DOI Target Context # Activities
8809154 10.1021/jm960395q Phospholipase A2 2

Data from ChEMBL 36 via Core Engine