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Compound Detail

CHEMBL122828

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O=C(COc1ccc(C(=O)O)cc1)COc1ccc(-c2noc(CCCCc3ccccc3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL122828
Phase Preclinical
Structure Type MOL
InChI Key QCPMPLUBXYBUJI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

486.5
MW (Da)
5.03
ALogP
7
HBA
1
HBD
111.8
PSA (Ų)
0.26
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H26N2O6
MW 486.52
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.91

Activity Summary

IC50 2 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.57 6.57 270.0 1
HL-60
CHEMBL383
 IC50 6.12 6.12 760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 270.0 nM 6.57 In vitro inhibition of human recombinant cytosolic phospholipase A2 (c-PLA2). 15203135
HL-60 IC50 = 760.0 nM 6.12 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