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Compound Detail

CHEMBL322720

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CS(=O)(=O)c1ccc(-n2cc(C(F)F)nc2-c2cccnc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL322720
Phase Preclinical
Structure Type MOL
InChI Key LQCQNMOXSHPTQR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
3.28
ALogP
5
HBA
0
HBD
64.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13F2N3O2S
MW 349.36
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.73

Activity Summary

IC50 1 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 4.68 4.68 20700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 20700.0 nM 4.68 Inhibitory activity against human Prostaglandin G/H synthase 2 10956225

Literature References

PubMed DOI Target Context # Activities
10956225 10.1021/jm0000719 Prostaglandin G/H synthase 2 1
10956225 10.1021/jm0000719 Prostaglandin G/H synthase 1 1

Data from ChEMBL 36 via Core Engine