Compound Detail
CHEMBL379194
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N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCN)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL379194 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CEVNTYRWLYLNLF-QHCPKHFHSA-N |
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
543.7
MW (Da)
0.73
ALogP
7
HBA
6
HBD
197.5
PSA (Ų)
0.17
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 10 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | Ki | 8.42 | 8.3 | 3.8 | 2 |
| Plasminogen CHEMBL1801 | Ki | 5.62 | 5.62 | 2400.0 | 2 |
| Urokinase-type plasminogen activator CHEMBL3286 | Ki | 5.44 | 5.44 | 3600.0 | 2 |
| Coagulation factor X CHEMBL244 | Ki | 4.68 | 4.68 | 21000.0 | 2 |
| Prothrombin CHEMBL204 | Ki | 4.57 | 4.57 | 27000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein | Ki | = | 3.8 | nM | 8.42 | Inhibition of matriptase | 19036586 |
| Suppressor of tumorigenicity 14 protein | Ki | = | 6.6 | nM | 8.18 | Inhibition of matriptase | 16821772 |
| Plasminogen | Ki | = | 2400.0 | nM | 5.62 | Inhibition of plasmin | 16821772 |
| Plasminogen | Ki | = | 2400.0 | nM | 5.62 | Inhibition of plasmin | 19036586 |
| Urokinase-type plasminogen activator | Ki | = | 3600.0 | nM | 5.44 | Inhibition of uPA | 16821772 |
| Urokinase-type plasminogen activator | Ki | = | 3600.0 | nM | 5.44 | Inhibition of uPA | 19036586 |
| Coagulation factor X | Ki | = | 21000.0 | nM | 4.68 | Inhibition of f10a | 16821772 |
| Coagulation factor X | Ki | = | 21000.0 | nM | 4.68 | Inhibition of factor 10a | 19036586 |
| Prothrombin | Ki | = | 27000.0 | nM | 4.57 | Inhibition of thrombin | 16821772 |
| Prothrombin | Ki | = | 27000.0 | nM | 4.57 | Inhibition of thrombin | 19036586 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16821772 | 10.1021/jm051272l | Coagulation factor X | 2 |
| 16821772 | 10.1021/jm051272l | PC-3 | 2 |
| 16821772 | 10.1021/jm051272l | Coagulation factor VII/tissue factor | 1 |
| 16821772 | 10.1021/jm051272l | NON-PROTEIN TARGET | 1 |
| 16821772 | 10.1021/jm051272l | Prothrombin | 1 |
| 16821772 | 10.1021/jm051272l | Plasminogen | 1 |
| 16821772 | 10.1021/jm051272l | Urokinase-type plasminogen activator | 1 |
| 16821772 | 10.1021/jm051272l | Suppressor of tumorigenicity 14 protein | 1 |
| 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