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Compound Detail

CHEMBL121245

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CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL121245
Phase Preclinical
Structure Type MOL
InChI Key HERGPUROLVFERR-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

414.9
MW (Da)
2.88
ALogP
5
HBA
2
HBD
111.1
PSA (Ų)
0.43
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 C21H19ClN2O5
MW 414.85
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.83

Activity Summary

IC50 2 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phospholipase A2
CHEMBL4426
 IC50 8.52 8.37 3.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phospholipase A2 IC50 = 3.0 nM 8.52 Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2... 8809154
Phospholipase A2 IC50 = 6.0 nM 8.22 Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic ... 8809154

Literature References

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

Data from ChEMBL 36 via Core Engine