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Compound Detail

CHEMBL3326959

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O=C(CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccccc1)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3326959
Phase Preclinical
Structure Type MOL
InChI Key XLHIKBZKAFPGNY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
6.48
ALogP
2
HBA
0
HBD
22.0
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22F3NO
MW 421.46
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.45

Activity Summary

IC50 1 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytosolic phospholipase A2
CHEMBL3816
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytosolic phospholipase A2 IC50 = 1200.0 nM 5.92 Inhibition of cPLA2alpha isolated from human U937 cell cytoplasm assessed as sup... 25102418

Literature References

PubMed DOI Target Context # Activities
25102418 10.1021/jm500494y Cytosolic phospholipase A2 1

Data from ChEMBL 36 via Core Engine