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Compound Detail

CHEMBL329376

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O=C(OCN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL329376
Phase Preclinical
Structure Type MOL
InChI Key BZXOURRFKYYAJK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

317.3
MW (Da)
1.65
ALogP
5
HBA
0
HBD
80.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H11NO5S
MW 317.32
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.05

Activity Summary

Ki 1 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil elastase
CHEMBL248
 Ki 7.51 7.51 31.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil elastase Ki = 31.0 nM 7.51 In vitro inhibition constant of human leukocyte elastase. 8064791

Literature References

PubMed DOI Target Context # Activities
8064791 10.1021/jm00043a001 Neutrophil elastase 2
8064791 10.1021/jm00043a001 ADMET 1

Data from ChEMBL 36 via Core Engine