Compound Detail
CHEMBL36744
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COCCCC(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 | CHEMBL36744 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FDCBFBSFHLWFFU-CBGVGXTISA-N |
10
Targets
12
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
735.7
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 12 meas. best 10.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine protease 1 CHEMBL3769 | Ki | 10.27 | 10.27 | 0.1 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.62 | 8.62 | 2.4 | 1 |
| Chymotrypsinogen A CHEMBL3314 | Ki | 8.53 | 8.53 | 3.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 8.14 | 8.14 | 7.2 | 1 |
| Plasminogen CHEMBL1801 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Chymotrypsin-like elastase family member 2A CHEMBL2407 | Ki | 7.64 | 7.64 | 22.8 | 1 |
| Cathepsin G CHEMBL4071 | Ki | 7.6 | 7.6 | 25.3 | 1 |
| Urokinase-type plasminogen activator CHEMBL3286 | Ki | 7.48 | 7.48 | 33.0 | 1 |
| Kallikrein-1 CHEMBL2319 | Ki | 7.47 | 7.47 | 34.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine protease 1 | Ki | = | 0.054 | nM | 10.27 | Binding affinity against Trypsin | 7739010 |
| Unchecked | Ki | = | 2.4 | nM | 8.62 | Binding affinity against protein Ca | 7739010 |
| Chymotrypsinogen A | Ki | = | 2.96 | nM | 8.53 | Binding affinity against Chymotrypsin | 7739010 |
| Prothrombin | Ki | = | 3.0 | nM | 8.52 | Binding affinity against thrombin | 7739010 |
| Coagulation factor X | Ki | = | 7.2 | nM | 8.14 | Binding affinity against Coagulation factor X | 7739010 |
| Plasminogen | Ki | = | 12.0 | nM | 7.92 | Binding affinity against plasmin | 7739010 |
| Chymotrypsin-like elastase family member 2A | Ki | = | 22.8 | nM | 7.64 | Binding affinity towards porcine pancreatic elastase | 7739010 |
| Cathepsin G | Ki | = | 25.3 | nM | 7.6 | Binding affinity against cathepsin G | 7739010 |
| Urokinase-type plasminogen activator | Ki | = | 33.0 | nM | 7.48 | Binding affinity against Urokinase plasminogen activator | 7739010 |
| Kallikrein-1 | Ki | = | 34.0 | nM | 7.47 | Binding affinity against kallikrein | 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