Compound Detail
CHEMBL493936
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N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCCC(C(N)=O)C2)c1
Basic Information
| ChEMBL ID | CHEMBL493936 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JINHXQDDSOFEQJ-ZYZRXSCRSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
543.6
MW (Da)
-0.13
ALogP
7
HBA
6
HBD
214.6
PSA (Ų)
0.17
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | Ki | 7.52 | 7.515 | 30.5 | 2 |
| Plasminogen CHEMBL1801 | Ki | 5.89 | 5.89 | 1300.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.68 | 5.68 | 2100.0 | 1 |
| Urokinase-type plasminogen activator CHEMBL3286 | Ki | 5.13 | 5.13 | 7400.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein | Ki | = | 30.5 | nM | 7.52 | Inhibition Assay: Inhibition assay using matriptase enzyme | - |
| Suppressor of tumorigenicity 14 protein | Ki | = | 31.0 | nM | 7.51 | Inhibition of matriptase | 19250826 |
| Plasminogen | Ki | = | 1300.0 | nM | 5.89 | Inhibition of plasmin | 19250826 |
| Prothrombin | Ki | = | 2100.0 | nM | 5.68 | Inhibition of thrombin | 19250826 |
| Urokinase-type plasminogen activator | Ki | = | 7400.0 | nM | 5.13 | Inhibition of uPA | 19250826 |
| Coagulation factor X | Ki | = | 15000.0 | nM | 4.82 | 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