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Compound Detail

CHEMBL121617

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CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL121617
Phase Preclinical
Structure Type MOL
InChI Key ZMNHMLQLQBCOAW-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
2.22
ALogP
5
HBA
2
HBD
111.1
PSA (Ų)
0.46
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 C21H20N2O5
MW 380.40
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.54

Activity Summary

IC50 2 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phospholipase A2
CHEMBL4426
 IC50 8.3 8.2 5.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phospholipase A2 IC50 = 5.0 nM 8.3 Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2... 8809154
Phospholipase A2 IC50 = 8.0 nM 8.1 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