Compound Detail
CHEMBL3706847
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N=C(N)NCCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1
Basic Information
| ChEMBL ID | CHEMBL3706847 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFGMZJACHSZEKY-SANMLTNESA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
658.7
MW (Da)
0.18
ALogP
8
HBA
6
HBD
232.7
PSA (Ų)
0.10
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | Ki | 7.28 | 7.28 | 53.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.75 | 5.75 | 1800.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 5.55 | 5.55 | 2800.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 5.14 | 5.14 | 7200.0 | 1 |
| Urokinase-type plasminogen activator CHEMBL3286 | Ki | 4.58 | 4.58 | 26000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein | Ki | = | 53.0 | nM | 7.28 | Inhibition of matriptase | 16821772 |
| Prothrombin | Ki | = | 1800.0 | nM | 5.75 | Inhibition of thrombin | 16821772 |
| Coagulation factor X | Ki | = | 2800.0 | nM | 5.55 | Inhibition of f10a | 16821772 |
| Plasminogen | Ki | = | 7200.0 | nM | 5.14 | Inhibition of plasmin | 16821772 |
| Urokinase-type plasminogen activator | Ki | = | 26000.0 | nM | 4.58 | Inhibition of uPA | 16821772 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16821772 | 10.1021/jm051272l | Coagulation factor X | 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 |
Data from ChEMBL 36 via Core Engine