Compound Detail
CHEMBL2409452
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Basic Information
| ChEMBL ID | CHEMBL2409452 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQDQVYGCTAVNKI-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
339.3
MW (Da)
2.73
ALogP
7
HBA
0
HBD
104.3
PSA (Ų)
0.41
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Chymotrypsinogen B CHEMBL4796 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Urokinase-type plasminogen activator CHEMBL3286 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.7967 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Chymotrypsinogen B | IC50 | = | 15.0 | nM | 7.82 | Inhibition of human pancreatic chymotrypsin using Suc-Ala-Ala-Pro-7-amino-4-meth... | 23844670 |
| Neutrophil elastase | IC50 | = | 15.0 | nM | 7.82 | Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7... | 23844670 |
| Urokinase-type plasminogen activator | IC50 | = | 440.0 | nM | 6.36 | Inhibition of human urokinase using benzyloxycarbonyl-Gly-Gly-Arg-7-amino-4-meth... | 23844670 |
| Prothrombin | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of human plasma thrombin using benzonyl-Phe-Val-Arg-7-amino-4-methylc... | 23844670 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23844670 | 10.1021/jm400742j | Neutrophil elastase | 2 |
| 23844670 | 10.1021/jm400742j | Plasma kallikrein | 1 |
| 23844670 | 10.1021/jm400742j | No relevant target | 1 |
| 23844670 | 10.1021/jm400742j | Cathepsin D | 1 |
| 23844670 | 10.1021/jm400742j | Urokinase-type plasminogen activator | 1 |
| 23844670 | 10.1021/jm400742j | Prothrombin | 1 |
| 23844670 | 10.1021/jm400742j | Chymotrypsinogen B | 1 |
Data from ChEMBL 36 via Core Engine