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Compound Detail

CHEMBL86364

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CC(=O)Nc1cccc(Cl)c1C(=O)OCN1C(=O)c2ccccc2S1(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL86364
Phase Preclinical
Structure Type MOL
InChI Key LJXFLMPSBNMHNJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

408.8
MW (Da)
2.26
ALogP
6
HBA
1
HBD
109.8
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13ClN2O6S
MW 408.82
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.50

Activity Summary

Ki 1 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil elastase
CHEMBL248
 Ki 7.75 7.75 18.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil elastase Ki = 18.0 nM 7.75 In vitro inhibition constant of human leukocyte elastase. 8064791

Literature References

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

Data from ChEMBL 36 via Core Engine