Compound Detail
CHEMBL107743
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Cc1c(C)c(S(=O)(=O)N[C@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)c2c1OC(C)(C)CC2
Basic Information
| ChEMBL ID | CHEMBL107743 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONUNOWVVELQNRN-XMMPIXPASA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
619.8
MW (Da)
1.99
ALogP
7
HBA
3
HBD
163.0
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL4471 | Ki | 8.28 | 8.28 | 5.3 | 1 |
| Trypsin II CHEMBL4472 | Ki | 6.5 | 6.5 | 320.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 4.99 | 4.99 | 10300.0 | 1 |
| Coagulation factor X CHEMBL3656 | Ki | 4.39 | 4.39 | 41000.0 | 1 |
| Urokinase-type plasminogen activator CHEMBL3286 | Ki | 4.24 | 4.24 | 58000.0 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 4.01 | 4.01 | 97000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 5.3 | nM | 8.28 | Inhibitory activity against thrombin | 9301673 |
| Trypsin II | Ki | = | 320.0 | nM | 6.5 | Inhibitory activity against trypsin | 9301673 |
| Plasminogen | Ki | = | 10300.0 | nM | 4.99 | Inhibitory activity against Plasmin. | 9301673 |
| Coagulation factor X | Ki | = | 41000.0 | nM | 4.39 | Inhibitory activity against coagulation factor X. | 9301673 |
| Urokinase-type plasminogen activator | Ki | = | 58000.0 | nM | 4.24 | Inhibitory activity against UK. | 9301673 |
| Plasma kallikrein | Ki | = | 97000.0 | nM | 4.01 | Inhibitory activity against Kallikrein (PK) | 9301673 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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