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Compound Detail

CHEMBL260248

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CCCCCCCCc1ccc(OCC(=O)COc2ccc3c(c2)cc(C(=O)O)n3CCCC(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL260248
Phase Preclinical
Structure Type MOL
InChI Key XAQCIWGNLDLTPI-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

523.6
MW (Da)
6.13
ALogP
6
HBA
2
HBD
115.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H37NO7
MW 523.63
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.35

Activity Summary

IC50 2 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytosolic phospholipase A2
CHEMBL3816
 IC50 6.52 6.46 300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytosolic phospholipase A2 IC50 = 300.0 nM 6.52 Inhibition of cPLA2-alpha in TPA-stimulated intact human platelets assessed as l... 18321717
Cytosolic phospholipase A2 IC50 = 400.0 nM 6.4 Inhibition of human platelet cPLA2-alpha activity 18321717

Literature References

PubMed DOI Target Context # Activities
18321717 10.1016/j.bmc.2008.02.019 Cytosolic phospholipase A2 2
18321717 10.1016/j.bmc.2008.02.019 Liver 1
18321717 10.1016/j.bmc.2008.02.019 No relevant target 1

Data from ChEMBL 36 via Core Engine