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Compound Detail

CHEMBL5661879

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CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@@H]1c1ccc(C#N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5661879
Phase Preclinical
Structure Type MOL
InChI Key VJHXXRCWZRGKIH-LJQANCHMSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
4.71
ALogP
3
HBA
1
HBD
73.2
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16F3N3O2
MW 399.37
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.47

Activity Summary

IC50 2 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil elastase
CHEMBL248
 IC50 7.89 7.89 13.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil elastase IC50 = 13.0 nM 7.89 Inhibition of human neutrophil elastase using MeOSuc-AAPV-MCA as substrate measu... 26083237
Cytochrome P450 2C9 IC50 = 7000.0 nM 5.16 Inhibition of CYP2C9 in human pooled liver microsomes using diclofenac as substr... 26083237

Literature References

PubMed DOI Target Context # Activities
26083237 10.1002/cmdc.201500131 Neutrophil elastase 1
26083237 10.1002/cmdc.201500131 Cytochrome P450 2C9 1
26083237 10.1002/cmdc.201500131 Cytochrome P450 3A4 1
26083237 10.1002/cmdc.201500131 ADMET 1

Data from ChEMBL 36 via Core Engine