Compound Detail
CHEMBL322901
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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 | CHEMBL322901 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUWBXGHMVKDMQO-XMMPIXPASA-N |
8
Targets
12
Activities
2
Assay Types
0
PK Parameters
12
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 9 meas. best 7.92
IC50 3 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL4471 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Trypsin II CHEMBL4472 | Ki | 7.36 | 7.36 | 44.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 7.21 | 6.6267 | 62.0 | 3 |
| Plasminogen CHEMBL1801 | Ki | 5.28 | 5.28 | 5200.0 | 1 |
| Vitamin K-dependent protein C CHEMBL4444 | Ki | 4.92 | 4.92 | 12000.0 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 4.82 | 4.82 | 15000.0 | 1 |
| Urokinase-type plasminogen activator CHEMBL3286 | Ki | 4.5 | 4.5 | 32000.0 | 1 |
| Coagulation factor X CHEMBL3656 | Ki | 4.47 | 4.47 | 34000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 12.0 | nM | 7.92 | Inhibitory activity against thrombin | 9301673 |
| Trypsin II | Ki | = | 44.0 | nM | 7.36 | Inhibitory activity against trypsin | 9301673 |
| ADMET | IC50 | = | 62.0 | nM | 7.21 | Concentration for doubling of thrombin time | 9301673 |
| ADMET | IC50 | = | 280.0 | nM | 6.55 | Concentration for doubling of partial thromboplastin time | 9301673 |
| ADMET | IC50 | = | 760.0 | nM | 6.12 | Concentration for doubling of prothrombin time | 9301673 |
| Plasminogen | Ki | = | 5200.0 | nM | 5.28 | Inhibitory activity against Plasmin. | 9301673 |
| Vitamin K-dependent protein C | Ki | = | 12000.0 | nM | 4.92 | Inhibitory activity against Activated protein C | 9301673 |
| Plasma kallikrein | Ki | = | 15000.0 | nM | 4.82 | Inhibitory activity against Kallikrein (PK) | 9301673 |
| Urokinase-type plasminogen activator | Ki | = | 32000.0 | nM | 4.5 | Inhibitory activity against UK. | 9301673 |
| Coagulation factor X | Ki | = | 34000.0 | nM | 4.47 | Inhibitory activity against coagulation factor X. | 9301673 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9301673 | 10.1021/jm960668h | Rattus norvegicus | 20 |
| 9301673 | 10.1021/jm960668h | ADMET | 3 |
| 9301673 | 10.1021/jm960668h | Prothrombin | 1 |
| 9301673 | 10.1021/jm960668h | Coagulation factor X | 1 |
| 9301673 | 10.1021/jm960668h | Coagulation factor XII | 1 |
| 9301673 | 10.1021/jm960668h | Vitamin K-dependent protein C | 1 |
| 9301673 | 10.1021/jm960668h | Plasma kallikrein | 1 |
| 9301673 | 10.1021/jm960668h | Kallikrein-1 | 1 |
| 9301673 | 10.1021/jm960668h | Plasminogen | 1 |
| 9301673 | 10.1021/jm960668h | Urokinase-type plasminogen activator | 1 |
| 9301673 | 10.1021/jm960668h | Tissue-type plasminogen activator | 1 |
| 9301673 | 10.1021/jm960668h | Trypsin II | 1 |
Data from ChEMBL 36 via Core Engine