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Compound Detail

CHEMBL5270815

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NS(=O)(=O)c1ccc(N2N=C(/C=C/c3ccc(Cl)cc3)CCC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5270815
Phase Preclinical
Structure Type MOL
InChI Key SSKWHCLRHCGDHY-ZZXKWVIFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

389.9
MW (Da)
3.18
ALogP
4
HBA
1
HBD
92.8
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16ClN3O3S
MW 389.86
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.27

Activity Summary

IC50 1 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 7.36 7.36 43.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 43.8 nM 7.36 Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 1... 35685617

Literature References

PubMed DOI Target Context # Activities
35685617 10.1039/d1md00280e Prostaglandin G/H synthase 2 1
35685617 10.1039/d1md00280e COX-1/COX-2 1

Data from ChEMBL 36 via Core Engine