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Compound Detail

CHEMBL322177

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CC(C)C(NC(=O)Cn1cccc(NC(=O)CC(=O)O)c1=O)C(=O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL322177
Phase Preclinical
Structure Type MOL
InChI Key SXZMFPKBFNRWAT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

405.3
MW (Da)
0.53
ALogP
6
HBA
3
HBD
134.6
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18F3N3O6
MW 405.33
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -1.07

Activity Summary

Ki 1 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil elastase
CHEMBL248
 Ki 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil elastase Ki = 2600.0 nM 5.58 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