Compound Detail
CHEMBL462253
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NCCC(=O)Nc1cccc(S(=O)(=O)N[C@@H](Cc2ccc(CN)cc2)C(=O)N2CCC(CCN)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL462253 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLGUYBBQGLSJOT-DEOSSOPVSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
530.7
MW (Da)
0.91
ALogP
7
HBA
5
HBD
173.6
PSA (Ų)
0.27
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | Ki | 5.55 | 5.55 | 2800.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 4.19 | 4.19 | 64800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein | Ki | = | 2800.0 | nM | 5.55 | Inhibition of matriptase | 19036586 |
| Plasminogen | Ki | = | 64800.0 | nM | 4.19 | Inhibition of plasmin | 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