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Compound Detail

CHEMBL3398144

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

Basic Information

ChEMBL ID CHEMBL3398144
Phase Preclinical
Structure Type MOL
InChI Key UQPTUNNZRQYDPH-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

389.5
MW (Da)
4.03
ALogP
5
HBA
1
HBD
89.5
PSA (Ų)
0.46
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 C20H23NO5S
MW 389.47
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.10

Activity Summary

IC50 3 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil
CHEMBL613710
 IC50 7.4 7.4 40.0 1
Neutrophil elastase
CHEMBL248
 IC50 6.72 6.72 190.0 1
Myeloblastin
CHEMBL3900
 IC50 5.96 5.96 1090.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil IC50 = 40.0 nM 7.4 Inhibition of elastase release in fMLF/CB-induced human neutrophils preincubated... 25650311
Neutrophil elastase IC50 = 190.0 nM 6.72 Inhibition of human neutrophil elastase measured for 30 mins by spectrophotometr... 25650311
Myeloblastin IC50 = 1090.0 nM 5.96 Inhibition of Pr3 (unknown origin) using t-butyloxycarbonyl-Ala-Ala-Nva-thiobenz... 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