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Compound Detail

CHEMBL3943346

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CC(C)(C)C#Cc1ccc(/C=C/S(=O)(=O)Nc2ccccc2S(N)(=O)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3943346
Phase Preclinical
Structure Type MOL
InChI Key CYYTUJYPPFBVLL-FYWRMAATSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
3.14
ALogP
4
HBA
2
HBD
106.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N2O4S2
MW 418.54
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.04

Activity Summary

IC50 1 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E synthase 2
CHEMBL4411
 IC50 7.26 7.26 55.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E synthase 2 IC50 = 55.0 nM 7.26 Biochemical Assay: A solution of test compound was added to a diluted microsome ... -

Data from ChEMBL 36 via Core Engine