Compound Detail
CHEMBL469090
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N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(C3CCC(N)=NC3)c2)C(=O)N2CCC(CCN)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL469090 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLKDEEFFWQESQM-YNMFNDETSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
553.7
MW (Da)
1.68
ALogP
7
HBA
5
HBD
180.8
PSA (Ų)
0.22
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | Ki | 10.1 | 10.1 | 0.1 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 7.55 | 7.55 | 28.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 6.28 | 6.28 | 520.0 | 1 |
| Urokinase-type plasminogen activator CHEMBL3286 | Ki | 5.18 | 5.18 | 6600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein | Ki | = | 0.08 | nM | 10.1 | Inhibition of matriptase | 19036586 |
| Coagulation factor X | Ki | = | 10.0 | nM | 8.0 | Inhibition of factor 10a | 19036586 |
| Plasminogen | Ki | = | 28.0 | nM | 7.55 | Inhibition of plasmin | 19036586 |
| Prothrombin | Ki | = | 520.0 | nM | 6.28 | Inhibition of thrombin | 19036586 |
| Urokinase-type plasminogen activator | Ki | = | 6600.0 | nM | 5.18 | Inhibition of uPA | 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