Compound Detail
CHEMBL107911
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CN1CCN(C(=O)[C@@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
Basic Information
| ChEMBL ID | CHEMBL107911 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRTKDGANVXKTQD-HSZRJFAPSA-N |
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
479.6
MW (Da)
1.79
ALogP
5
HBA
3
HBD
119.6
PSA (Ų)
0.35
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 7.8
IC50 3 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL4471 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 6.66 | 6.11 | 220.0 | 3 |
| Trypsin II CHEMBL4472 | Ki | 6.33 | 6.33 | 470.0 | 1 |
| Coagulation factor X CHEMBL3656 | Ki | 4.72 | 4.72 | 19000.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 4.52 | 4.52 | 30000.0 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 4.46 | 4.46 | 35000.0 | 1 |
| Vitamin K-dependent protein C CHEMBL4444 | Ki | 4.03 | 4.03 | 94000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 16.0 | nM | 7.8 | Inhibitory activity against thrombin | 9301673 |
| ADMET | IC50 | = | 220.0 | nM | 6.66 | Concentration for doubling of thrombin time | 9301673 |
| Trypsin II | Ki | = | 470.0 | nM | 6.33 | Inhibitory activity against trypsin | 9301673 |
| ADMET | IC50 | = | 1200.0 | nM | 5.92 | Concentration for doubling of partial thromboplastin time | 9301673 |
| ADMET | IC50 | = | 1800.0 | nM | 5.75 | Concentration for doubling of prothrombin time | 9301673 |
| Coagulation factor X | Ki | = | 19000.0 | nM | 4.72 | Inhibitory activity against coagulation factor X. | 9301673 |
| Plasminogen | Ki | = | 30000.0 | nM | 4.52 | Inhibitory activity against Plasmin. | 9301673 |
| Plasma kallikrein | Ki | = | 35000.0 | nM | 4.46 | Inhibitory activity against plasma kallikrein (PK.) | 9301673 |
| Vitamin K-dependent protein C | Ki | = | 94000.0 | nM | 4.03 | Inhibitory activity against Activated protein C | 9301673 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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