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Compound Detail

CHEMBL4790377

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COc1ccc(O)c(/C=N/Nc2nc(-c3ccc(S(C)(=O)=O)cc3)cs2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4790377
Phase Preclinical
Structure Type MOL
InChI Key WIYQKOSNHXVUKK-VXLYETTFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
3.37
ALogP
8
HBA
2
HBD
100.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17N3O4S2
MW 403.49
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.73

Activity Summary

IC50 1 meas. best 6.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 6.67 6.67 213.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 213.0 nM 6.67 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