Compound Detail
CHEMBL288176
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CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
Basic Information
| ChEMBL ID | CHEMBL288176 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMSAWCPABLSFFM-ATKGNVCISA-N |
10
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
707.7
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 11 meas. best 10.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 10.09 | 9.97 | 0.1 | 2 |
| Chymotrypsinogen A CHEMBL3314 | Ki | 8.84 | 8.84 | 1.5 | 1 |
| Chymotrypsin-like elastase family member 2A CHEMBL2407 | Ki | 8.66 | 8.66 | 2.2 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 8.62 | 8.62 | 2.4 | 1 |
| Cathepsin G CHEMBL4071 | Ki | 8.41 | 8.41 | 3.9 | 1 |
| Plasminogen CHEMBL1801 | Ki | 7.89 | 7.89 | 13.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 7.64 | 7.64 | 23.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.5 | 7.5 | 32.0 | 1 |
| Urokinase-type plasminogen activator CHEMBL3286 | Ki | 6.85 | 6.85 | 140.0 | 1 |
| Kallikrein-1 CHEMBL2319 | Ki | 6.43 | 6.43 | 370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.082 | nM | 10.09 | Binding affinity against alpha thrombin | 7739010 |
| Prothrombin | Ki | = | 0.14 | nM | 9.85 | Binding affinity against gamma thrombin | 7739010 |
| Chymotrypsinogen A | Ki | = | 1.46 | nM | 8.84 | Binding affinity against Chymotrypsin | 7739010 |
| Chymotrypsin-like elastase family member 2A | Ki | = | 2.2 | nM | 8.66 | Binding affinity towards porcine pancreatic elastase | 7739010 |
| Serine protease 1 | Ki | = | 2.4 | nM | 8.62 | Binding affinity against Trypsin | 7739010 |
| Cathepsin G | Ki | = | 3.85 | nM | 8.41 | Binding affinity against cathepsin G | 7739010 |
| Plasminogen | Ki | = | 13.0 | nM | 7.89 | Binding affinity against plasmin | 7739010 |
| Coagulation factor X | Ki | = | 23.0 | nM | 7.64 | Binding affinity against Coagulation factor X | 7739010 |
| Unchecked | Ki | = | 32.0 | nM | 7.5 | Binding affinity against protein Ca | 7739010 |
| Urokinase-type plasminogen activator | Ki | = | 140.0 | nM | 6.85 | Binding affinity against Urokinase plasminogen activator | 7739010 |
| Kallikrein-1 | Ki | = | 370.0 | nM | 6.43 | Binding affinity against kallikrein | 7739010 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7739010 | 10.1021/jm00009a012 | Prothrombin | 3 |
| 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