Compound Detail
CHEMBL444411
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CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL444411 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HWNRARJHWWELBD-VWLOTQADSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
599.8
MW (Da)
1.30
ALogP
7
HBA
6
HBD
200.6
PSA (Ų)
0.14
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | Ki | 8.2 | 8.2 | 6.3 | 2 |
| Prothrombin CHEMBL204 | Ki | 6.07 | 6.07 | 850.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 5.8 | 5.8 | 1600.0 | 1 |
| Urokinase-type plasminogen activator CHEMBL3286 | Ki | 5.48 | 5.48 | 3300.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein | Ki | = | 6.3 | nM | 8.2 | Inhibition of matriptase | 19250826 |
| Suppressor of tumorigenicity 14 protein | Ki | = | 6.3 | nM | 8.2 | Inhibition Assay: Inhibition assay using matriptase enzyme | - |
| Prothrombin | Ki | = | 850.0 | nM | 6.07 | Inhibition of thrombin | 19250826 |
| Plasminogen | Ki | = | 1600.0 | nM | 5.8 | Inhibition of plasmin | 19250826 |
| Urokinase-type plasminogen activator | Ki | = | 3300.0 | nM | 5.48 | Inhibition of uPA | 19250826 |
| Coagulation factor X | Ki | = | 10000.0 | nM | 5.0 | Inhibition of factor 10a | 19250826 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19250826 | 10.1016/j.bmcl.2009.02.047 | Urokinase-type plasminogen activator | 1 |
| 19250826 | 10.1016/j.bmcl.2009.02.047 | Plasminogen | 1 |
| 19250826 | 10.1016/j.bmcl.2009.02.047 | Suppressor of tumorigenicity 14 protein | 1 |
| 19250826 | 10.1016/j.bmcl.2009.02.047 | Coagulation factor X | 1 |
| 19250826 | 10.1016/j.bmcl.2009.02.047 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine