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Compound Detail

CHEMBL107329

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CCOC(=O)CC(=O)Nc1cccn(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL107329
Phase Preclinical
Structure Type MOL
InChI Key FKMYFNUJCZWSIB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

433.4
MW (Da)
1.01
ALogP
7
HBA
2
HBD
123.6
PSA (Ų)
0.44
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22F3N3O6
MW 433.38
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -1.18

Activity Summary

Ki 1 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil elastase
CHEMBL248
 Ki 5.47 5.47 3400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil elastase Ki = 3400.0 nM 5.47 The compound was tested in vitro for ability to inhibit human leukocyte elastase... 7932532

Literature References

PubMed DOI Target Context # Activities
7932532 10.1021/jm00045a014 Neutrophil elastase 1

Data from ChEMBL 36 via Core Engine