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Compound Detail

CHEMBL123774

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CCCCc1ccc(Cc2c(CC)c(C(=O)C(N)=O)c3c(OCC(=O)O)cccn23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL123774
Phase Preclinical
Structure Type MOL
InChI Key JCHWCQDRIDQFBJ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
3.57
ALogP
5
HBA
2
HBD
111.1
PSA (Ų)
0.35
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N2O5
MW 436.51
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.42

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 8.13 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 = 11.0 nM 7.96 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