Compound Detail
CHEMBL461441
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CCOC(=O)Nc1cccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(CCN)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL461441 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LUPXQCQGUVPHLX-QHCPKHFHSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
544.7
MW (Da)
2.02
ALogP
7
HBA
5
HBD
180.7
PSA (Ų)
0.21
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | Ki | 7.39 | 7.39 | 41.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 5.68 | 5.68 | 2100.0 | 1 |
| Urokinase-type plasminogen activator CHEMBL3286 | Ki | 5.5 | 5.5 | 3200.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein | Ki | = | 41.0 | nM | 7.39 | Inhibition of matriptase | 19036586 |
| Prothrombin | Ki | = | 1200.0 | nM | 5.92 | Inhibition of thrombin | 19036586 |
| Plasminogen | Ki | = | 2100.0 | nM | 5.68 | Inhibition of plasmin | 19036586 |
| Urokinase-type plasminogen activator | Ki | = | 3200.0 | nM | 5.5 | Inhibition of uPA | 19036586 |
| Coagulation factor X | Ki | = | 14000.0 | nM | 4.85 | Inhibition of factor 10a | 19036586 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19036586 | 10.1016/j.bmcl.2008.11.019 | Suppressor of tumorigenicity 14 protein | 1 |
| 19036586 | 10.1016/j.bmcl.2008.11.019 | Plasminogen | 1 |
| 19036586 | 10.1016/j.bmcl.2008.11.019 | Urokinase-type plasminogen activator | 1 |
| 19036586 | 10.1016/j.bmcl.2008.11.019 | Prothrombin | 1 |
| 19036586 | 10.1016/j.bmcl.2008.11.019 | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine