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Compound Detail

CHEMBL331921

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Cc1cnc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn2c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL331921
Phase Preclinical
Structure Type MOL
InChI Key WHGZGEFGZXHTST-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
4.22
ALogP
5
HBA
0
HBD
64.3
PSA (Ų)
0.52
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 C21H18FN3O2S
MW 395.46
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.58

Activity Summary

IC50 4 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 7.92 7.92 12.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 12.0 nM 7.92 Inhibition of Prostaglandin G/H synthase 2 in 143.98.2 from human osteosarcoma c... 11462976
Prostaglandin G/H synthase 2 IC50 = 12.0 nM 7.92 Inhibition of human 143.98.2 cell derived COX2 assessed as reduction in PGE2 lev... 27894044
Prostaglandin G/H synthase 2 IC50 = 12.0 nM 7.92 Inhibition of COX-2 in human 143982 cells using arachidonic acid as substrate pr... 30396033
Prostaglandin G/H synthase 2 IC50 = 12.0 nM 7.92 Inhibition of COX-2 in human Osteosarcoma cell incubated for 15 mins 36696764

Literature References

PubMed DOI Target Context # Activities
11462976 10.1021/jm0009383 Prostaglandin G/H synthase 2 3
11462976 10.1021/jm0009383 Prostaglandin G/H synthase 1 2
11462976 10.1021/jm0009383 Rattus norvegicus 2
27894044 10.1016/j.ejmech.2016.11.019 Prostaglandin G/H synthase 1 2
27894044 10.1016/j.ejmech.2016.11.019 Prostaglandin G/H synthase 2 2
30396033 10.1016/j.ejmech.2018.10.054 Prostaglandin G/H synthase 2 1
36696764 10.1016/j.ejmech.2023.115138 Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine