Compound Detail
CHEMBL438959
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CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCCN(C(=O)C3CCN(C(=N)N)CC3)CC2)c(C(C)C)c1
Basic Information
| ChEMBL ID | CHEMBL438959 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UJZLHOJWUWBESX-YTTGMZPUSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
709.0
MW (Da)
3.90
ALogP
6
HBA
5
HBD
189.8
PSA (Ų)
0.17
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | Ki | 7.3 | 7.3 | 50.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 6.48 | 6.48 | 330.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.6 | 5.6 | 2500.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 5.39 | 5.39 | 4100.0 | 1 |
| Urokinase-type plasminogen activator CHEMBL3286 | Ki | 5.34 | 5.34 | 4600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein | Ki | = | 50.0 | nM | 7.3 | Inhibition of matriptase | 16821772 |
| Plasminogen | Ki | = | 330.0 | nM | 6.48 | Inhibition of plasmin | 16821772 |
| Prothrombin | Ki | = | 2500.0 | nM | 5.6 | Inhibition of thrombin | 16821772 |
| Coagulation factor X | Ki | = | 4100.0 | nM | 5.39 | Inhibition of f10a | 16821772 |
| Urokinase-type plasminogen activator | Ki | = | 4600.0 | nM | 5.34 | Inhibition of uPA | 16821772 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 16821772 | 10.1021/jm051272l | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine