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Compound Detail

CHEMBL330976

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CS(=O)(=O)c1ccc(-c2nn3cccnc3c2-c2ccc(F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL330976
Phase Preclinical
Structure Type MOL
InChI Key GEHWHZMVFWHVDK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
3.61
ALogP
5
HBA
0
HBD
64.3
PSA (Ų)
0.55
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 C19H14FN3O2S
MW 367.41
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.70

Activity Summary

IC50 1 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 5.38 5.38 4201.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 4201.0 nM 5.38 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 1 2
11462976 10.1021/jm0009383 Prostaglandin G/H synthase 2 2

Data from ChEMBL 36 via Core Engine