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Compound Detail

CHEMBL332169

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Cc1nc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn2c(C)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL332169
Phase Preclinical
Structure Type MOL
InChI Key SUZXNODIMMRFSK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
4.53
ALogP
5
HBA
0
HBD
64.3
PSA (Ų)
0.50
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 C22H20FN3O2S
MW 409.49
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.66

Activity Summary

IC50 1 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 6.72 6.72 192.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 192.0 nM 6.72 Inhibition of Prostaglandin G/H synthase 2 in 143.98.2 from human osteosarcoma c... 11462976

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

Data from ChEMBL 36 via Core Engine