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Compound Detail

CHEMBL5661851

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CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)CC1c1ccc(C#N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5661851
Phase Preclinical
Structure Type MOL
InChI Key HXXAOGKWAZJDGU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

428.4
MW (Da)
4.93
ALogP
4
HBA
0
HBD
70.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19F3N2O3
MW 428.41
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.34

Activity Summary

IC50 1 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil elastase
CHEMBL248
 IC50 7.16 7.16 70.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil elastase IC50 = 70.0 nM 7.16 Inhibition of human neutrophil elastase using MeOSuc-AAPV-MCA as substrate measu... 26083237

Literature References

PubMed DOI Target Context # Activities
26083237 10.1002/cmdc.201500131 Neutrophil elastase 1

Data from ChEMBL 36 via Core Engine