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Compound Detail

CHEMBL117306

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NS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(Cl)nc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL117306
Phase Preclinical
Structure Type MOL
InChI Key XOOYTUZPZGWGDX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

369.2
MW (Da)
2.89
ALogP
5
HBA
1
HBD
90.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H10Cl2N4O2S
MW 369.23
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.51

Activity Summary

IC50 1 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 7.38 7.38 42.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 42.0 nM 7.38 In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) ... 12877584

Literature References

PubMed DOI Target Context # Activities
12877584 10.1021/jm030765s Prostaglandin G/H synthase 2 3
12877584 10.1021/jm030765s Prostaglandin G/H synthase 1 1
12877584 10.1021/jm030765s Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine