Compound Detail
CHEMBL2448441
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Br.CC1(C)C2CC1[C@]1(C)OB(C(CCC/C(S)=N/N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)O[C@@H]1C2
Basic Information
| ChEMBL ID | CHEMBL2448441 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UAQQNLPTVQXSEN-OIAZJYILSA-N |
| Parent Compound | CHEMBL3545742 |
| Active Moiety | CHEMBL3545742 |
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
703.7
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 12 meas. best 11.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasminogen CHEMBL1801 | Ki | 11.0 | 11.0 | 0.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 10.92 | 10.92 | 0.0 | 1 |
| Cathepsin G CHEMBL4071 | Ki | 9.36 | 9.36 | 0.4 | 1 |
| Chymotrypsinogen A CHEMBL3314 | Ki | 9.07 | 9.07 | 0.8 | 1 |
| Prothrombin CHEMBL204 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Chymotrypsin-like elastase family member 2A CHEMBL2407 | Ki | 7.8 | 7.8 | 15.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasminogen | Ki | = | 0.01 | nM | 11.0 | Binding affinity against plasmin | 7739010 |
| Unchecked | Ki | = | 0.012 | nM | 10.92 | Binding affinity against protein Ca | 7739010 |
| Cathepsin G | Ki | = | 0.437 | nM | 9.36 | Binding affinity against cathepsin G | 7739010 |
| Chymotrypsinogen A | Ki | = | 0.848 | nM | 9.07 | Binding affinity against Chymotrypsin | 7739010 |
| Prothrombin | Ki | = | 1.0 | nM | 9.0 | Binding affinity against thrombin | 7739010 |
| Chymotrypsin-like elastase family member 2A | Ki | = | 15.8 | nM | 7.8 | Binding affinity towards porcine pancreatic elastase | 7739010 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7739010 | 10.1021/jm00009a012 | Prothrombin | 4 |
| 7739010 | 10.1021/jm00009a012 | NON-PROTEIN TARGET | 1 |
| 7739010 | 10.1021/jm00009a012 | Plasminogen | 1 |
| 7739010 | 10.1021/jm00009a012 | Coagulation factor X | 1 |
| 7739010 | 10.1021/jm00009a012 | Kallikrein-1 | 1 |
| 7739010 | 10.1021/jm00009a012 | Urokinase-type plasminogen activator | 1 |
| 7739010 | 10.1021/jm00009a012 | Serine protease 1 | 1 |
| 7739010 | 10.1021/jm00009a012 | Unchecked | 1 |
| 7739010 | 10.1021/jm00009a012 | Chymotrypsinogen A | 1 |
| 7739010 | 10.1021/jm00009a012 | Chymotrypsin-like elastase family member 2A | 1 |
| 7739010 | 10.1021/jm00009a012 | Cathepsin G | 1 |
Data from ChEMBL 36 via Core Engine