Compound Detail
CHEMBL179941
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Basic Information
| ChEMBL ID | CHEMBL179941 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APXAIXPMIFECKD-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
4
PK Parameters
8
Publications
0
Known Names
Molecular Properties
381.5
MW (Da)
5.40
ALogP
2
HBA
2
HBD
62.2
PSA (Ų)
0.46
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypsin CHEMBL2366 | Ki | 7.28 | 7.28 | 53.0 | 1 |
| Urokinase-type plasminogen activator CHEMBL3286 | Ki | 6.9 | 6.88 | 125.9 | 2 |
| Kallikrein-1 CHEMBL2319 | Ki | 6.28 | 6.28 | 525.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 5.98 | 5.98 | 1046.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.67 | 5.67 | 2139.0 | 1 |
| Tissue-type plasminogen activator CHEMBL1873 | Ki | 5.32 | 5.32 | 4740.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 194.58 | ng.hr.mL-1 | Rattus norvegicus |
| F | 26.0 | % | Rattus norvegicus |
| T1/2 | 1.33 | hr | Rattus norvegicus |
| Vd | 18.6 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypsin | Ki | = | 53.0 | nM | 7.28 | Binding affinity value against trypsin | 15582418 |
| Urokinase-type plasminogen activator | Ki | = | 125.89 | nM | 6.9 | Inhibition of urokinase | 19385614 |
| Urokinase-type plasminogen activator | Ki | = | 139.0 | nM | 6.86 | Binding affinity value against urokinase plasminogen activator | 15582418 |
| Kallikrein-1 | Ki | = | 525.0 | nM | 6.28 | Binding affinity value against kallikrein | 15582418 |
| Plasminogen | Ki | = | 1046.0 | nM | 5.98 | Binding affinity value against plasmin | 15582418 |
| Unchecked | Ki | = | 2139.0 | nM | 5.67 | Binding affinity value against thrombin | 15582418 |
| Tissue-type plasminogen activator | Ki | = | 4740.0 | nM | 5.32 | Binding affinity value against Tissue plasminogen activator | 15582418 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15582418 | 10.1016/j.bmcl.2004.10.026 | ADMET | 5 |
| 15582418 | 10.1016/j.bmcl.2004.10.026 | Urokinase-type plasminogen activator | 1 |
| 15582418 | 10.1016/j.bmcl.2004.10.026 | Tissue-type plasminogen activator | 1 |
| 15582418 | 10.1016/j.bmcl.2004.10.026 | Unchecked | 1 |
| 15582418 | 10.1016/j.bmcl.2004.10.026 | Plasminogen | 1 |
| 15582418 | 10.1016/j.bmcl.2004.10.026 | Kallikrein-1 | 1 |
| 15582418 | 10.1016/j.bmcl.2004.10.026 | Trypsin | 1 |
| 19385614 | 10.1021/jm801444x | Urokinase-type plasminogen activator | 1 |
Data from ChEMBL 36 via Core Engine