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Compound Detail

CHEMBL3398148

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C/C(=N/O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3398148
Phase Preclinical
Structure Type MOL
InChI Key MSIGLHAWDSGRGI-MOSHPQCFSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
3.64
ALogP
6
HBA
2
HBD
105.1
PSA (Ų)
0.27
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 C19H22N2O5S
MW 390.46
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.12

Activity Summary

IC50 7 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil
CHEMBL613710
 IC50 7.52 6.115 30.0 2
Neutrophil elastase
CHEMBL248
 IC50 7.3 7.3 50.0 1
Neutrophil elastase
CHEMBL5156
 IC50 6.72 6.72 190.8 1
Myeloblastin
CHEMBL3900
 IC50 6.66 6.66 220.0 1
Unchecked
CHEMBL612545
 IC50 6.23 6.23 593.6 1
Pancreatic elastase
CHEMBL2096984
 IC50 5.72 5.72 1882.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil IC50 = 30.0 nM 7.52 Inhibition of elastase release in fMLF/CB-induced human neutrophils preincubated... 25650311
Neutrophil elastase IC50 = 50.0 nM 7.3 Inhibition of human neutrophil elastase measured for 30 mins by spectrophotometr... 25650311
Neutrophil elastase IC50 = 190.75 nM 6.72 Inhibition of recombinant mouse neutrophil elastase using methoxysuccinyl-Ala-Al... 25650311
Myeloblastin IC50 = 220.0 nM 6.66 Inhibition of Pr3 (unknown origin) using t-butyloxycarbonyl-Ala-Ala-Nva-thiobenz... 25650311
Unchecked IC50 = 593.56 nM 6.23 Inhibition of bovine pancreas chymotrypsin using N-succinyl-Ala-Ala-Pro-Phe-7-am... 25650311
Pancreatic elastase IC50 = 1881.98 nM 5.72 Inhibition of porcine pancreatic elastase using methoxysuccinyl-Ala-Ala-Pro-Val-... 25650311
Neutrophil IC50 = 19610.0 nM 4.71 Inhibition of superoxide generation in fMLF/CB-induced human neutrophils preincu... 25650311

Literature References

PubMed DOI Target Context # Activities
25650311 10.1016/j.bmc.2014.12.056 Mus musculus 11
25650311 10.1016/j.bmc.2014.12.056 Unchecked 7
25650311 10.1016/j.bmc.2014.12.056 Neutrophil elastase 2
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 Cathepsin G 1
25650311 10.1016/j.bmc.2014.12.056 Prothrombin 1
25650311 10.1016/j.bmc.2014.12.056 Pancreatic elastase 1

Data from ChEMBL 36 via Core Engine