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Compound Detail

CHEMBL519337

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CCOC(=O)c1c(-c2cccc(Cl)c2)[nH]c2c1cc(O)c1ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL519337
Phase Preclinical
Structure Type MOL
InChI Key ICMUBHJJQVALPP-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

365.8
MW (Da)
5.52
ALogP
3
HBA
2
HBD
62.3
PSA (Ų)
0.47
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16ClNO3
MW 365.82
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.24

Activity Summary

IC50 7 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 7.35 6.3175 45.0 4
Prostaglandin E synthase
CHEMBL5658
 IC50 5.22 5.1 6010.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 45.0 nM 7.35 Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli ass... 19492852
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 520.0 nM 6.28 Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as... 19492852
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 1070.0 nM 5.97 Inhibition of 5-LO in human peripheral blood neutrophils using arachidonic acid ... 30015253
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 2120.0 nM 5.67 Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using ar... 30015253
Prostaglandin E synthase IC50 = 6010.0 nM 5.22 Inhibition of mPGES-1 in microsomal membranes isolated from IL-1beta-stimulated ... 30015253
Prostaglandin E synthase IC50 = 9200.0 nM 5.04 Inhibition of mPGES1 in IL1-beta induced human A549 cell microsomal membrane ass... 19884011
Prostaglandin E synthase IC50 = 9200.0 nM 5.04 Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membrane... 26088337

Literature References

PubMed DOI Target Context # Activities
19884011 10.1016/j.bmc.2009.10.025 Prostaglandin E synthase 3
19492852 10.1021/jm900212y Polyunsaturated fatty acid 5-lipoxygenase 2
30015253 10.1016/j.ejmech.2018.05.041 Polyunsaturated fatty acid 5-lipoxygenase 2
19884011 10.1016/j.bmc.2009.10.025 Prostaglandin G/H synthase 1 1
19884011 10.1016/j.bmc.2009.10.025 Prostaglandin G/H synthase 2 1
26088337 10.1016/j.bmc.2015.05.045 Prostaglandin E synthase 1
30015253 10.1016/j.ejmech.2018.05.041 Prostaglandin E synthase 1

Data from ChEMBL 36 via Core Engine