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Compound Detail

CHEMBL121627

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COC(=O)COc1cccn2c(Cc3ccccc3-c3ccccc3)c(C)c(C(=O)C(N)=O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL121627
Phase Preclinical
Structure Type MOL
InChI Key DJGVPRFMZPMHEI-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

456.5
MW (Da)
3.73
ALogP
6
HBA
1
HBD
100.1
PSA (Ų)
0.25
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 C27H24N2O5
MW 456.50
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.51

Activity Summary

IC50 2 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phospholipase A2
CHEMBL4426
 IC50 8.85 8.475 1.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phospholipase A2 IC50 = 1.4 nM 8.85 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