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Compound Detail

CHEMBL276062

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CCSc1nnc(-c2cc(C(C)C)c(O)c(C(C)C)c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL276062
Phase Preclinical
Structure Type MOL
InChI Key WKHFKMPKSNNFBK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

322.5
MW (Da)
5.27
ALogP
5
HBA
1
HBD
46.0
PSA (Ų)
0.76
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H22N2OS2
MW 322.50
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.07

Activity Summary

IC50 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL4321
 IC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 1300.0 nM 5.89 IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line 10197960

Literature References

PubMed DOI Target Context # Activities
10197960 10.1021/jm980570y Prostaglandin G/H synthase 2 2
10197960 10.1021/jm980570y Prostaglandin G/H synthase 1 2

Data from ChEMBL 36 via Core Engine