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Compound Detail

CHEMBL180063

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COC(=O)COc1cc2c(c3c1c(C(=O)C(N)=O)c(C)n3Cc1ccccc1)CCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL180063
Phase Preclinical
Structure Type MOL
InChI Key JQGNJUHTHIGZBR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
3.10
ALogP
6
HBA
1
HBD
100.6
PSA (Ų)
0.35
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26N2O5
MW 434.49
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.53

Activity Summary

IC50 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phospholipase A2, membrane associated
CHEMBL3474
 IC50 6.96 6.96 109.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phospholipase A2, membrane associated IC50 = 109.0 nM 6.96 Inhibitory concentration against human nonpancreatic secretory phospholipase A2 15689175

Literature References

PubMed DOI Target Context # Activities
15689175 10.1021/jm0401309 Phospholipase A2, membrane associated 1

Data from ChEMBL 36 via Core Engine