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Compound Detail

CHEMBL3398162

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CC(=O)c1ccccc1NS(=O)(=O)c1ccc(N[S+]([O-])C(C)(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3398162
Phase Preclinical
Structure Type MOL
InChI Key BUTDAKFMSUKQHY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
3.56
ALogP
5
HBA
2
HBD
98.3
PSA (Ų)
0.58
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 C18H22N2O4S2
MW 394.52
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.20

Activity Summary

IC50 1 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil
CHEMBL613710
 IC50 5.46 5.46 3440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil IC50 = 3440.0 nM 5.46 Inhibition of elastase release in fMLF/CB-induced human neutrophils preincubated... 25650311

Literature References

PubMed DOI Target Context # Activities
25650311 10.1016/j.bmc.2014.12.056 Neutrophil 2
25650311 10.1016/j.bmc.2014.12.056 Myeloblastin 1
25650311 10.1016/j.bmc.2014.12.056 Neutrophil elastase 1
25650311 10.1016/j.bmc.2014.12.056 Cathepsin G 1

Data from ChEMBL 36 via Core Engine