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Compound Detail

CHEMBL4515876

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Cc1onc(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4515876
Phase Preclinical
Structure Type MOL
InChI Key HFJCYKKLZCGTAQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
3.86
ALogP
4
HBA
0
HBD
60.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14FNO3S
MW 331.37
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.54

Activity Summary

IC50 1 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 7.16 7.16 70.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 70.0 nM 7.16 Inhibition of human COX2 using arachidonic acid as substrate by colorimetric ass... 30590258

Literature References

PubMed DOI Target Context # Activities
30590258 10.1016/j.ejmech.2018.12.029 Prostaglandin G/H synthase 1 2
30590258 10.1016/j.ejmech.2018.12.029 Prostaglandin G/H synthase 2 2

Data from ChEMBL 36 via Core Engine