Compound Detail
CHEMBL290577
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CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
Basic Information
| ChEMBL ID | CHEMBL290577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GOBXSXIHPUGHDS-MDFDAHAVSA-N |
10
Targets
12
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
657.7
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 12 meas. best 10.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 10.62 | 9.385 | 0.0 | 2 |
| Chymotrypsinogen A CHEMBL3314 | Ki | 9.82 | 9.82 | 0.2 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 9.57 | 9.57 | 0.3 | 1 |
| Chymotrypsin-like elastase family member 2A CHEMBL2407 | Ki | 9.44 | 9.44 | 0.4 | 1 |
| Cathepsin G CHEMBL4071 | Ki | 9.04 | 9.04 | 0.9 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 8.59 | 8.59 | 2.6 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.38 | 8.38 | 4.2 | 1 |
| Plasminogen CHEMBL1801 | Ki | 8.26 | 8.26 | 5.5 | 1 |
| Kallikrein-1 CHEMBL2319 | Ki | 8.02 | 8.02 | 9.5 | 1 |
| Urokinase-type plasminogen activator CHEMBL3286 | Ki | 7.82 | 7.82 | 15.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.024 | nM | 10.62 | Binding affinity against gamma thrombin | 7739010 |
| Chymotrypsinogen A | Ki | = | 0.152 | nM | 9.82 | Binding affinity against Chymotrypsin | 7739010 |
| Serine protease 1 | Ki | = | 0.27 | nM | 9.57 | Binding affinity against Trypsin | 7739010 |
| Chymotrypsin-like elastase family member 2A | Ki | = | 0.365 | nM | 9.44 | Binding affinity towards porcine pancreatic elastase | 7739010 |
| Cathepsin G | Ki | = | 0.916 | nM | 9.04 | Binding affinity against cathepsin G | 7739010 |
| Coagulation factor X | Ki | = | 2.6 | nM | 8.59 | Binding affinity against Coagulation factor X | 7739010 |
| Unchecked | Ki | = | 4.2 | nM | 8.38 | Binding affinity against protein Ca | 7739010 |
| Plasminogen | Ki | = | 5.5 | nM | 8.26 | Binding affinity against plasmin | 7739010 |
| Prothrombin | Ki | = | 7.0 | nM | 8.15 | Binding affinity against thrombin | 7739010 |
| Kallikrein-1 | Ki | = | 9.5 | nM | 8.02 | Binding affinity against kallikrein | 7739010 |
| Urokinase-type plasminogen activator | Ki | = | 15.0 | nM | 7.82 | Binding affinity against Urokinase plasminogen activator | 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