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Compound Detail

CHEMBL13684

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CC(C)C(NC(=O)Cn1cccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL13684
Phase Preclinical
Structure Type MOL
InChI Key KDWLXRNZUBXOCU-UHFFFAOYSA-N
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

453.4
MW (Da)
2.87
ALogP
6
HBA
2
HBD
106.5
PSA (Ų)
0.64
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 C21H22F3N3O5
MW 453.42
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.15

Activity Summary

Ki 5 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil elastase
CHEMBL248
 Ki 6.55 6.55 280.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil elastase Ki = 280.0 nM 6.55 The compound was tested in vitro for ability to inhibit human leukocyte elastase... 7932532
Neutrophil elastase Ki = 280.0 nM 6.55 Tested for inhibitory activity against human leukocyte elastase(HLE) enzyme 7932558
Neutrophil elastase Ki = 280.0 nM 6.55 Inhibition of Human Neutrophil Elastase-catalyzed hydrolysis of the synthetic su... 8676347
Neutrophil elastase Ki = 280.0 nM 6.55 Inhibition of Human Neutrophil Elastase-catalyzed hydrolysis of the synthetic su... 8676347

Literature References

PubMed DOI Target Context # Activities
8676347 10.1021/jm950684z Neutrophil elastase 2
8676347 10.1021/jm950684z No relevant target 2
7932532 10.1021/jm00045a014 Neutrophil elastase 1
7932558 10.1021/jm00046a015 Neutrophil elastase 1
7932558 10.1021/jm00046a015 Chymotrypsin-C 1
7932558 10.1021/jm00046a015 Unchecked 1

Data from ChEMBL 36 via Core Engine