Compound Detail
CHEMBL398167
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Basic Information
| ChEMBL ID | CHEMBL398167 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | INYGHXGUCFFZOM-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
249.2
MW (Da)
1.93
ALogP
5
HBA
0
HBD
78.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.92
Ki 1 meas. best 6.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 6.97 | 6.97 | 107.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Urokinase-type plasminogen activator CHEMBL3286 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| Plasma kallikrein CHEMBL2000 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.16 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | Ki | = | 107.0 | nM | 6.97 | Inhibition of human NE | 17850059 |
| Unchecked | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of human pancreatic chymotrypsin | 17850059 |
| Urokinase-type plasminogen activator | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of human urokinase | 17850059 |
| Prothrombin | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of human thrombin | 17850059 |
| Plasma kallikrein | IC50 | = | 4400.0 | nM | 5.36 | Inhibition of human plasma kallikrein | 17850059 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17850059 | 10.1021/jm070600+ | Neutrophil elastase | 1 |
| 17850059 | 10.1021/jm070600+ | No relevant target | 1 |
| 17850059 | 10.1021/jm070600+ | Unchecked | 1 |
| 17850059 | 10.1021/jm070600+ | Plasma kallikrein | 1 |
| 17850059 | 10.1021/jm070600+ | Prothrombin | 1 |
| 17850059 | 10.1021/jm070600+ | Urokinase-type plasminogen activator | 1 |
| 17850059 | 10.1021/jm070600+ | Aminopeptidase N | 1 |
| 17850059 | 10.1021/jm070600+ | Cathepsin D | 1 |
Data from ChEMBL 36 via Core Engine