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Compound Detail

CHEMBL3959989

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NS(=O)(=O)c1ccccc1NS(=O)(=O)CCc1ccc(-c2cc3ccccc3o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3959989
Phase Preclinical
Structure Type MOL
InChI Key ZGQJLSDJMZCDEC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

456.6
MW (Da)
3.73
ALogP
5
HBA
2
HBD
119.5
PSA (Ų)
0.44
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 C22H20N2O5S2
MW 456.55
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.90

Activity Summary

IC50 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E synthase 2
CHEMBL4411
 IC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E synthase 2 IC50 = 130.0 nM 6.89 Biochemical Assay: A solution of test compound was added to a diluted microsome ... -

Data from ChEMBL 36 via Core Engine