Compound Detail
CHEMBL50974
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Basic Information
| ChEMBL ID | CHEMBL50974 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CHIUCCCUYSKRLI-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
415.5
MW (Da)
2.68
ALogP
8
HBA
0
HBD
98.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 9.52 | 9.52 | 0.3 | 3 |
| Chymotrypsin-like elastase family member 2A CHEMBL2407 | Ki | 7.41 | 7.41 | 39.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.75 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | Ki | = | 0.3 | nM | 9.52 | Apparent binding constant Ki=Kon/Koff | - |
| Neutrophil elastase | Ki | = | 0.3 | nM | 9.52 | Potency of Inhibition of human leukocyte elastase (HLE) expressed as apparent bi... | - |
| Neutrophil elastase | Ki | = | 0.3 | nM | 9.52 | Ratio of Koff to that of Kon was determined on human leukocyte elastase(HLE) | - |
| Chymotrypsin-like elastase family member 2A | Ki | = | 39.0 | nM | 7.41 | Apparent binding constant Ki=Kon/Koff | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80374-7 | Neutrophil elastase | 3 |
| - | 10.1016/0960-894X(95)00030-W | Neutrophil elastase | 3 |
| - | 10.1016/S0960-894X(96)00553-7 | Neutrophil elastase | 2 |
| - | 10.1016/S0960-894X(96)00553-7 | Chymotrypsin-like elastase family member 2A | 2 |
| - | 10.1016/0960-894X(95)00030-W | ADMET | 1 |
Data from ChEMBL 36 via Core Engine