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Compound Detail

CHEMBL325870

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CCNc1ccc(-c2ccccc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL325870
Phase Preclinical
Structure Type MOL
InChI Key SQQPXGCSMFXZSY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

423.4
MW (Da)
3.22
ALogP
5
HBA
2
HBD
80.2
PSA (Ų)
0.68
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 C21H24F3N3O3
MW 423.44
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.90

Activity Summary

Ki 1 meas. best 8.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil elastase
CHEMBL248
 Ki 8.06 8.06 8.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil elastase Ki = 8.7 nM 8.06 Binding affinity against human leukocyte elastase (HLE) enzyme 7932559

Literature References

PubMed DOI Target Context # Activities
7932559 10.1021/jm00046a016 No relevant target 3
7932559 10.1021/jm00046a016 Neutrophil elastase 1
7932559 10.1021/jm00046a016 Cricetinae gen. sp. 1
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine