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Compound Detail

CHEMBL4790676

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COc1cccc(/C=N/Nc2nc(-c3ccc(S(C)(=O)=O)cc3)cs2)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4790676
Phase Preclinical
Structure Type MOL
InChI Key LRNPQDCEBNEWQR-RGVLZGJSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
3.68
ALogP
8
HBA
1
HBD
89.9
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19N3O4S2
MW 417.51
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.79

Activity Summary

IC50 1 meas. best 6.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 6.74 6.74 184.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 184.0 nM 6.74 Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate measure... 33071054

Literature References

PubMed DOI Target Context # Activities
33071054 10.1016/j.ejmech.2020.112918 Prostaglandin G/H synthase 2 8
33071054 10.1016/j.ejmech.2020.112918 Prostaglandin G/H synthase 1 3
33071054 10.1016/j.ejmech.2020.112918 COX-1/COX-2 1

Data from ChEMBL 36 via Core Engine