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Compound Detail

CHEMBL296447

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CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccc3c(c2)OCO3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL296447
Phase Preclinical
Structure Type MOL
InChI Key DLXQYZVXNWRFSG-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
3.69
ALogP
6
HBA
0
HBD
70.4
PSA (Ų)
0.66
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 C18H13F3N2O4S
MW 410.37
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.11

Activity Summary

IC50 8 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 6.77 6.66 169.8 4
Prostaglandin G/H synthase 1
CHEMBL221
 IC50 5.96 5.96 1100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 169.82 nM 6.77 Inhibition of human Prostaglandin G/H synthase 2 11563921
Prostaglandin G/H synthase 2 IC50 = 170.0 nM 6.77 Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by ... 9171873
Prostaglandin G/H synthase 2 IC50 = 281.84 nM 6.55 Inhibition of human Prostaglandin G/H synthase 2 11563921
Prostaglandin G/H synthase 2 IC50 = 280.0 nM 6.55 Inhibitory activity against human Prostaglandin G/H synthase 2 10956225
Prostaglandin G/H synthase 1 IC50 = 1100.0 nM 5.96 Inhibitory activity against Prostaglandin G/H synthase 1 10956225
Prostaglandin G/H synthase 1 IC50 = 1100.0 nM 5.96 Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by ... 9171873

Literature References

PubMed DOI Target Context # Activities
11563921 10.1021/jm0101343 Prostaglandin G/H synthase 2 2
12383010 10.1021/jm020198t Prostaglandin G/H synthase 2 2
10956225 10.1021/jm0000719 Prostaglandin G/H synthase 2 1
10956225 10.1021/jm0000719 Prostaglandin G/H synthase 1 1
10956225 10.1021/jm0000719 Rattus norvegicus 1
9171873 10.1021/jm9700225 Prostaglandin G/H synthase 2 1
9171873 10.1021/jm9700225 Prostaglandin G/H synthase 1 1
9171873 10.1021/jm9700225 Rattus norvegicus 1
9171873 10.1021/jm9700225 Cyclooxygenase 1

Data from ChEMBL 36 via Core Engine