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Compound Detail

CHEMBL121652

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CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1CCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL121652
Phase Preclinical
Structure Type MOL
InChI Key GQHQYVUTXFSFSF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
2.42
ALogP
5
HBA
2
HBD
111.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N2O5
MW 394.43
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.54

Activity Summary

IC50 1 meas. best 7.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phospholipase A2
CHEMBL4426
 IC50 7.29 7.29 51.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phospholipase A2 IC50 = 51.0 nM 7.29 Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic ... 8809154

Literature References

PubMed DOI Target Context # Activities
8809154 10.1021/jm960395q Phospholipase A2 1

Data from ChEMBL 36 via Core Engine