Compound Detail
CHEMBL461016
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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 | CHEMBL461016 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXXOMQLSCCTIBA-VWLOTQADSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
549.7
MW (Da)
2.09
ALogP
7
HBA
5
HBD
181.3
PSA (Ų)
0.19
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| Prothrombin CHEMBL204 | Ki | 6.96 | 6.96 | 110.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 6.64 | 6.64 | 230.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 6.6 | 6.6 | 250.0 | 1 |
| Urokinase-type plasminogen activator CHEMBL3286 | Ki | 5.44 | 5.44 | 3600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein | Ki | = | 1.6 | nM | 8.8 | Inhibition of matriptase | 19036586 |
| Prothrombin | Ki | = | 110.0 | nM | 6.96 | Inhibition of thrombin | 19036586 |
| Plasminogen | Ki | = | 230.0 | nM | 6.64 | Inhibition of plasmin | 19036586 |
| Coagulation factor X | Ki | = | 250.0 | nM | 6.6 | Inhibition of factor 10a | 19036586 |
| Urokinase-type plasminogen activator | Ki | = | 3600.0 | nM | 5.44 | 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