Compound Detail
CHEMBL112924
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CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)NCc2cc[n+]([O-])cc2)c1=O)C(=O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL112924 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RITPSRDWCQZOCG-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
545.5
MW (Da)
2.74
ALogP
6
HBA
3
HBD
136.2
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 7.28 | 7.28 | 52.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | Ki | = | 52.0 | nM | 7.28 | 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 | Cricetinae gen. sp. | 2 |
| 7932559 | 10.1021/jm00046a016 | Neutrophil elastase | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine