Compound Detail
CHEMBL418841
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Basic Information
| ChEMBL ID | CHEMBL418841 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QPCWIYWAIOFNGK-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
437.4
MW (Da)
2.75
ALogP
5
HBA
2
HBD
97.3
PSA (Ų)
0.70
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 7.24 | 7.24 | 57.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 6353.16 | nM | Cricetinae |
| F | 35.0 | % | Cricetulus griseus |
| T1/2 | 1.9 | hr | Cricetinae |
| Tmax | 0.25 | hr | Cricetinae |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | Ki | = | 57.0 | nM | 7.24 | 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 | Hamster | 3 |
| 7932559 | 10.1021/jm00046a016 | Cricetinae gen. sp. | 2 |
| 7932559 | 10.1021/jm00046a016 | Neutrophil elastase | 1 |
| 7932559 | 10.1021/jm00046a016 | ADMET | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine