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Compound Detail

CHEMBL326238

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COC(=O)Nc1ccc(-c2ccccc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL326238
Phase Preclinical
Structure Type MOL
InChI Key KTQOMXQQRAPZPQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

453.4
MW (Da)
2.97
ALogP
6
HBA
2
HBD
106.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
7
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 -1.01

Activity Summary

Ki 1 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil elastase
CHEMBL248
 Ki 7.82 7.82 15.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil elastase Ki = 15.0 nM 7.82 Binding affinity against human leukocyte elastase (HLE) enzyme 7932559

Literature References

PubMed DOI Target Context # Activities
7932559 10.1021/jm00046a016 No relevant target 2
7932559 10.1021/jm00046a016 Neutrophil elastase 1
7932559 10.1021/jm00046a016 Cricetinae gen. sp. 1

Data from ChEMBL 36 via Core Engine