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Compound Detail

CHEMBL4162939

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Cc1cccc(C)c1NC(=S)NNC(=O)Nc1ccc(S(C)(=O)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4162939
Phase Preclinical
Structure Type MOL
InChI Key WWYUCUYHSZPMJN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
2.73
ALogP
4
HBA
4
HBD
99.3
PSA (Ų)
0.47
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 C17H20N4O3S2
MW 392.51
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -2.13

Activity Summary

IC50 1 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 5.5 5.5 3140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 3140.0 nM 5.5 Inhibition of human recombinant COX2 using arachidonic acid as substrate preincu... 29655084

Literature References

PubMed DOI Target Context # Activities
29655084 10.1016/j.ejmech.2018.04.007 Mus musculus 6
29655084 10.1016/j.ejmech.2018.04.007 Prostaglandin G/H synthase 2 2
29655084 10.1016/j.ejmech.2018.04.007 Prostaglandin G/H synthase 1 1

Data from ChEMBL 36 via Core Engine