Compound Detail
CHEMBL210771
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N=C(N)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
Basic Information
| ChEMBL ID | CHEMBL210771 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKOKSJAQZJNVPN-VWLOTQADSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
549.7
MW (Da)
2.13
ALogP
5
HBA
6
HBD
178.2
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.34
IC50 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | Ki | 7.34 | 7.34 | 46.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 6.96 | 6.96 | 110.0 | 1 |
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Urokinase-type plasminogen activator CHEMBL3286 | Ki | 5.89 | 5.89 | 1300.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 4.7 | 4.7 | 20000.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 4.57 | 4.57 | 27000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein | Ki | = | 46.0 | nM | 7.34 | Inhibition of matriptase | 16821772 |
| Prothrombin | Ki | = | 110.0 | nM | 6.96 | Inhibition of thrombin | 16821772 |
| Suppressor of tumorigenicity 14 protein | IC50 | = | 1000.0 | nM | 6.0 | Reduction of matriptase-catalyzed pro-HGF to HGF processing | 16821772 |
| Urokinase-type plasminogen activator | Ki | = | 1300.0 | nM | 5.89 | Inhibition of uPA | 16821772 |
| Plasminogen | Ki | = | 20000.0 | nM | 4.7 | Inhibition of plasmin | 16821772 |
| Coagulation factor X | Ki | = | 27000.0 | nM | 4.57 | Inhibition of f10a | 16821772 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16821772 | 10.1021/jm051272l | PC-3 | 4 |
| 16821772 | 10.1021/jm051272l | DLD-1 | 2 |
| 16821772 | 10.1021/jm051272l | Suppressor of tumorigenicity 14 protein | 2 |
| 16821772 | 10.1021/jm051272l | Coagulation factor X | 2 |
| 16821772 | 10.1021/jm051272l | Urokinase-type plasminogen activator | 1 |
| 16821772 | 10.1021/jm051272l | Plasminogen | 1 |
| 16821772 | 10.1021/jm051272l | Coagulation factor VII/tissue factor | 1 |
| 16821772 | 10.1021/jm051272l | NON-PROTEIN TARGET | 1 |
| 16821772 | 10.1021/jm051272l | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine