Compound Detail
CHEMBL291261
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CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
Basic Information
| ChEMBL ID | CHEMBL291261 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MERYTOPZZMIEFD-UCQJWODQSA-N |
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
733.8
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 9 meas. best 10.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 10.55 | 9.37 | 0.0 | 3 |
| Serine protease 1 CHEMBL3769 | Ki | 9.25 | 9.25 | 0.6 | 1 |
| Chymotrypsinogen A CHEMBL3314 | Ki | 8.54 | 8.54 | 2.9 | 1 |
| Plasminogen CHEMBL1801 | Ki | 7.77 | 7.46 | 17.0 | 2 |
| Cathepsin G CHEMBL4071 | Ki | 7.36 | 7.36 | 44.1 | 1 |
| Chymotrypsin-like elastase family member 2A CHEMBL2407 | Ki | 7.23 | 7.23 | 59.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.028 | nM | 10.55 | Binding affinity against alpha thrombin | 7739010 |
| Prothrombin | Ki | = | 0.034 | nM | 10.47 | Binding affinity against gamma thrombin | 7739010 |
| Serine protease 1 | Ki | = | 0.56 | nM | 9.25 | Binding affinity against Trypsin | 7739010 |
| Chymotrypsinogen A | Ki | = | 2.89 | nM | 8.54 | Binding affinity against Chymotrypsin | 7739010 |
| Plasminogen | Ki | = | 17.0 | nM | 7.77 | Binding affinity against plasmin | 7739010 |
| Cathepsin G | Ki | = | 44.1 | nM | 7.36 | Binding affinity against cathepsin G | 7739010 |
| Chymotrypsin-like elastase family member 2A | Ki | = | 59.1 | nM | 7.23 | Binding affinity towards porcine pancreatic elastase | 7739010 |
| Plasminogen | Ki | = | 71.0 | nM | 7.15 | Binding affinity against Plasmin | 7739010 |
| Prothrombin | Ki | = | 82.0 | nM | 7.09 | Binding affinity against thrombin | 7739010 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7739010 | 10.1021/jm00009a012 | Prothrombin | 4 |
| 7739010 | 10.1021/jm00009a012 | Plasminogen | 2 |
| 7739010 | 10.1021/jm00009a012 | NON-PROTEIN TARGET | 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