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Compound Detail

CHEMBL332095

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O=C(COc1ccc(OCCCCCc2ccco2)cc1)COc1ccc(C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL332095
Phase Preclinical
Structure Type MOL
InChI Key HCTBJORHBTUFFJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

438.5
MW (Da)
4.80
ALogP
6
HBA
1
HBD
95.2
PSA (Ų)
0.36
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26O7
MW 438.48
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.31

Activity Summary

IC50 2 meas. best 6.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.23 6.23 590.0 1
HL-60
CHEMBL383
 IC50 5.32 5.32 4800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 590.0 nM 6.23 In vitro inhibition of human recombinant cytosolic phospholipase A2 (c-PLA2). 15203135
HL-60 IC50 = 4800.0 nM 5.32 Inhibition of [3H]Arachidonic acid production by stimulated HL60 (human leukemia... 15203135

Literature References

PubMed DOI Target Context # Activities
15203135 10.1016/j.bmcl.2004.05.024 Unchecked 1
15203135 10.1016/j.bmcl.2004.05.024 HL-60 1
15203135 10.1016/j.bmcl.2004.05.024 No relevant target 1

Data from ChEMBL 36 via Core Engine