Compound Detail
CHEMBL1809254
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C[C@H](NCc1ccc(C(=N)N)cc1)C(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL1809254 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URPPDOVITGWCNB-OXJNMPFZSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
487.6
MW (Da)
0.77
ALogP
6
HBA
7
HBD
187.0
PSA (Ų)
0.12
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.85 | 8.85 | 1.4 | 1 |
| Transmembrane protease serine 11D CHEMBL1795138 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 7.13 | 7.13 | 74.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 6.23 | 6.23 | 590.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 1.4 | nM | 8.85 | Inhibition of factor 10a | 21741839 |
| Transmembrane protease serine 11D | Ki | = | 30.0 | nM | 7.52 | Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohe... | 21741839 |
| Prothrombin | Ki | = | 74.0 | nM | 7.13 | Inhibition of thrombin | 21741839 |
| Plasminogen | Ki | = | 590.0 | nM | 6.23 | Inhibition of plasmin | 21741839 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21741839 | 10.1016/j.bmcl.2011.06.033 | Transmembrane protease serine 11D | 1 |
| 21741839 | 10.1016/j.bmcl.2011.06.033 | Prothrombin | 1 |
| 21741839 | 10.1016/j.bmcl.2011.06.033 | Coagulation factor X | 1 |
| 21741839 | 10.1016/j.bmcl.2011.06.033 | Plasminogen | 1 |
Data from ChEMBL 36 via Core Engine