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Compound Detail

CHEMBL3961959

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NS(=O)(=O)c1cc(CO)ccc1NS(=O)(=O)CCc1ccc(C#CC2CCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3961959
Phase Preclinical
Structure Type MOL
InChI Key RTLWKJXLJUKQCS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

462.6
MW (Da)
2.35
ALogP
5
HBA
3
HBD
126.6
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26N2O5S2
MW 462.59
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.83

Activity Summary

IC50 1 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E synthase 2
CHEMBL4411
 IC50 7.39 7.39 41.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E synthase 2 IC50 = 41.0 nM 7.39 Biochemical Assay: A solution of test compound was added to a diluted microsome ... -

Data from ChEMBL 36 via Core Engine