Compound Detail
CHEMBL418050
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CC1(C)C2CC1[C@]1(C)OB(C(Cc3ccccc3)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OCc3ccccc3)C(c3ccccc3)c3ccccc3)O[C@@H]1C2
Basic Information
| ChEMBL ID | CHEMBL418050 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SAHIWIHDGKJMDR-DWTJSFPDSA-N |
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
753.8
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 10 meas. best 10.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Chymotrypsinogen A CHEMBL3314 | Ki | 10.68 | 10.68 | 0.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 10.23 | 9.0033 | 0.1 | 3 |
| Cathepsin G CHEMBL4071 | Ki | 9.76 | 9.76 | 0.2 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 9.36 | 9.36 | 0.4 | 1 |
| Plasminogen CHEMBL1801 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 8.37 | 8.37 | 4.3 | 1 |
| Chymotrypsin-like elastase family member 2A CHEMBL2407 | Ki | 8.09 | 8.09 | 8.1 | 1 |
| Kallikrein-1 CHEMBL2319 | Ki | 8.02 | 8.02 | 9.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Chymotrypsinogen A | Ki | = | 0.021 | nM | 10.68 | Binding affinity against Chymotrypsin | 7739010 |
| Prothrombin | Ki | = | 0.059 | nM | 10.23 | Binding affinity against gamma thrombin | 7739010 |
| Prothrombin | Ki | = | 0.13 | nM | 9.89 | Binding affinity against alpha thrombin | 7739010 |
| Cathepsin G | Ki | = | 0.174 | nM | 9.76 | Binding affinity against cathepsin G | 7739010 |
| Serine protease 1 | Ki | = | 0.44 | nM | 9.36 | Binding affinity against Trypsin | 7739010 |
| Plasminogen | Ki | = | 3.0 | nM | 8.52 | Binding affinity against plasmin | 7739010 |
| Coagulation factor X | Ki | = | 4.3 | nM | 8.37 | Binding affinity against Coagulation factor X | 7739010 |
| Chymotrypsin-like elastase family member 2A | Ki | = | 8.08 | nM | 8.09 | Binding affinity towards porcine pancreatic elastase | 7739010 |
| Kallikrein-1 | Ki | = | 9.5 | nM | 8.02 | Binding affinity against kallikrein | 7739010 |
| Prothrombin | Ki | = | 130.0 | nM | 6.89 | Binding affinity against thrombin | 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