Compound Detail
CHEMBL499200
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CC(C)Oc1ccc(-c2cccc(S(=O)(=O)NC(Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL499200 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FEFPMRFHQVSSQC-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
591.8
MW (Da)
3.90
ALogP
6
HBA
4
HBD
151.6
PSA (Ų)
0.19
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | Ki | 7.92 | 7.92 | 12.0 | 2 |
| Plasminogen CHEMBL1801 | Ki | 7.1 | 7.1 | 80.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 6.62 | 6.62 | 240.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 5.47 | 5.47 | 3400.0 | 1 |
| Urokinase-type plasminogen activator CHEMBL3286 | Ki | 5.02 | 5.02 | 9600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein | Ki | = | 12.0 | nM | 7.92 | Inhibition of matriptase | 19036586 |
| Suppressor of tumorigenicity 14 protein | Ki | = | 12.0 | nM | 7.92 | Inhibition Assay: Inhibition assay using matriptase enzyme | - |
| Plasminogen | Ki | = | 80.0 | nM | 7.1 | Inhibition of plasmin | 19036586 |
| Prothrombin | Ki | = | 240.0 | nM | 6.62 | Inhibition of thrombin | 19036586 |
| Coagulation factor X | Ki | = | 3400.0 | nM | 5.47 | Inhibition of factor 10a | 19036586 |
| Urokinase-type plasminogen activator | Ki | = | 9600.0 | nM | 5.02 | 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