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Compound Detail

CHEMBL516289

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COCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL516289
Phase Preclinical
Structure Type MOL
InChI Key NQMQUTOJGGAARG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

369.5
MW (Da)
4.05
ALogP
4
HBA
0
HBD
48.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23NO3S
MW 369.49
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.10

Activity Summary

IC50 1 meas. best 7.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL4321
 IC50 7.32 7.32 48.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 48.0 nM 7.32 Inhibition of mouse COX2 in LPS-stimulated mouse J774 cells assessed as PGE2 pro... 18598017

Literature References

PubMed DOI Target Context # Activities
18598017 10.1021/jm800084s Prostaglandin G/H synthase 1 1
18598017 10.1021/jm800084s Prostaglandin G/H synthase 2 1
18598017 10.1021/jm800084s Unchecked 1

Data from ChEMBL 36 via Core Engine