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Compound Detail

CHEMBL3918947

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NS(=O)(=O)c1ccccc1NS(=O)(=O)/C=C/c1ccc(C2=CCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3918947
Phase Preclinical
Structure Type MOL
InChI Key ZKOSCZAJBSCADS-BUHFOSPRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
3.31
ALogP
4
HBA
2
HBD
106.3
PSA (Ų)
0.77
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 C19H20N2O4S2
MW 404.51
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.85

Activity Summary

IC50 1 meas. best 7.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E synthase 2
CHEMBL4411
 IC50 7.01 7.01 97.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E synthase 2 IC50 = 97.0 nM 7.01 Biochemical Assay: A solution of test compound was added to a diluted microsome ... -

Data from ChEMBL 36 via Core Engine