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Compound Detail

CHEMBL116253

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Cc1ccncc1-c1c(Cl)ncn1-c1ccc(S(C)(=O)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL116253
Phase Preclinical
Structure Type MOL
InChI Key HBYCORDMGMBVRU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

347.8
MW (Da)
3.30
ALogP
5
HBA
0
HBD
64.8
PSA (Ų)
0.73
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 C16H14ClN3O2S
MW 347.83
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.33

Activity Summary

IC50 1 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 6.55 6.55 284.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 284.0 nM 6.55 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 Rattus norvegicus 4
12877584 10.1021/jm030765s Prostaglandin G/H synthase 2 3
12877584 10.1021/jm030765s Prostaglandin G/H synthase 1 1

Data from ChEMBL 36 via Core Engine