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Compound Detail

CHEMBL500674

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NS(=O)(=O)c1ccc(-c2[nH]c3ccc(Cl)cc3c2-c2ccc(Cl)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL500674
Phase Preclinical
Structure Type MOL
InChI Key FELJSCWNPQUGGM-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

417.3
MW (Da)
5.46
ALogP
2
HBA
2
HBD
76.0
PSA (Ų)
0.46
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 C20H14Cl2N2O2S
MW 417.32
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.85

Activity Summary

IC50 3 meas. best 9.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 9.27 9.27 0.5 2
Prostaglandin G/H synthase 2
CHEMBL4321
 IC50 9.27 9.27 0.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 0.54 nM 9.27 Inhibition of COX2 17714833
Prostaglandin G/H synthase 2 IC50 = 0.5395 nM 9.27 Inhibition of COX2 17714833
Prostaglandin G/H synthase 2 IC50 = 0.537 nM 9.27 Inhibition of COX2 in Mus musculus (mouse) peritoneal macrophage -

Literature References

PubMed DOI Target Context # Activities
17714833 10.1016/j.ejmech.2007.06.022 Prostaglandin G/H synthase 2 2
- 10.1007/s00044-008-9117-0 Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine