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Compound Detail

CHEMBL122728

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O=C(COc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)COc1ccc(C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL122728
Phase Preclinical
Structure Type MOL
InChI Key ULCVSHGPBPKRQM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

461.3
MW (Da)
5.30
ALogP
5
HBA
1
HBD
82.1
PSA (Ų)
0.44
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18Cl2O6
MW 461.30
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.54

Activity Summary

IC50 2 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.6 6.6 250.0 1
HL-60
CHEMBL383
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 250.0 nM 6.6 In vitro inhibition of human recombinant cytosolic phospholipase A2 (c-PLA2). 15203135
HL-60 IC50 = 2000.0 nM 5.7 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