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Compound Detail

CHEMBL523292

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CCOC(=O)c1c(Cc2ccccc2Cl)[nH]c2c1cc(O)c1ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL523292
Phase Preclinical
Structure Type MOL
InChI Key UHAYSTCWGQPHKI-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

379.8
MW (Da)
5.45
ALogP
3
HBA
2
HBD
62.3
PSA (Ų)
0.46
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18ClNO3
MW 379.84
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.23

Activity Summary

IC50 7 meas. best 7.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 7.01 6.4875 97.0 4
Prostaglandin E synthase
CHEMBL5658
 IC50 7.0 5.9033 100.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 97.0 nM 7.01 Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli ass... 19492852
Prostaglandin E synthase IC50 = 100.0 nM 7.0 Inhibition of mPGES1 in IL1-beta induced human A549 cell microsomal membrane ass... 19884011
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 301.0 nM 6.52 Inhibition of 5-LO in human peripheral blood neutrophils using arachidonic acid ... 30015253
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 317.0 nM 6.5 Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using ar... 30015253
Prostaglandin E synthase IC50 = 960.0 nM 6.02 Inhibition of mPGES-1 in microsomal membranes isolated from IL-1beta-stimulated ... 30015253
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 1200.0 nM 5.92 Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as... 19492852
Prostaglandin E synthase IC50 = 20500.0 nM 4.69 Inhibition of mPGES1 in IL1-beta induced human A549 cells assessed as PGE2 produ... 19884011

Literature References

PubMed DOI Target Context # Activities
19884011 10.1016/j.bmc.2009.10.025 Prostaglandin E synthase 4
19492852 10.1021/jm900212y Polyunsaturated fatty acid 5-lipoxygenase 2
19884011 10.1016/j.bmc.2009.10.025 Prostaglandin G/H synthase 2 2
19884011 10.1016/j.bmc.2009.10.025 Prostaglandin G/H synthase 1 2
30015253 10.1016/j.ejmech.2018.05.041 Polyunsaturated fatty acid 5-lipoxygenase 2
30015253 10.1016/j.ejmech.2018.05.041 Prostaglandin E synthase 1

Data from ChEMBL 36 via Core Engine