Compound Detail
CHEMBL104815
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CC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
Basic Information
| ChEMBL ID | CHEMBL104815 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUWBXGHMVKDMQO-DEOSSOPVSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
1.70
ALogP
5
HBA
3
HBD
136.7
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL4471 | Ki | 7.64 | 6.68 | 23.0 | 2 |
| Serine protease 1 CHEMBL3769 | Ki | 6.85 | 6.85 | 141.2 | 1 |
| Trypsin II CHEMBL4472 | Ki | 4.77 | 4.77 | 17000.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 4.32 | 4.32 | 47973.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 23.01 | nM | 7.64 | Binding affinity towards thrombin | 9986717 |
| Serine protease 1 | Ki | = | 141.25 | nM | 6.85 | Binding affinity towards trypsin | 9986717 |
| Prothrombin | Ki | = | 1900.0 | nM | 5.72 | Inhibitory activity against thrombin | 9301673 |
| Trypsin II | Ki | = | 17000.0 | nM | 4.77 | Inhibitory activity against trypsin | 9301673 |
| Coagulation factor X | Ki | = | 47973.34 | nM | 4.32 | Binding affinity towards Coagulation factor Xa | 9986717 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9986717 | 10.1021/jm981062r | Prothrombin | 1 |
| 9986717 | 10.1021/jm981062r | Serine protease 1 | 1 |
| 9986717 | 10.1021/jm981062r | Coagulation factor X | 1 |
| 9301673 | 10.1021/jm960668h | Prothrombin | 1 |
| 9301673 | 10.1021/jm960668h | Trypsin II | 1 |
Data from ChEMBL 36 via Core Engine