Compound Detail
CHEMBL1809250
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CCC(NCc1ccc(C(=N)N)cc1)C(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL1809250 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTOGBQJUJBBWIE-BPGUCPLFSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
501.7
MW (Da)
1.16
ALogP
6
HBA
7
HBD
187.0
PSA (Ų)
0.11
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.68 | 8.68 | 2.1 | 1 |
| Transmembrane protease serine 11D CHEMBL1795138 | Ki | 7.85 | 7.85 | 14.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 7.54 | 7.54 | 29.0 | 1 |
| Transmembrane protease serine 2 CHEMBL1795140 | Ki | 7.28 | 7.28 | 53.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 5.52 | 5.52 | 3030.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 2.1 | nM | 8.68 | Inhibition of factor 10a | 21741839 |
| Transmembrane protease serine 11D | Ki | = | 14.0 | nM | 7.85 | Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohe... | 21741839 |
| Prothrombin | Ki | = | 29.0 | nM | 7.54 | Inhibition of thrombin | 21741839 |
| Transmembrane protease serine 2 | Ki | = | 53.0 | nM | 7.28 | Inhibition of recombinant catalytic domain of TMPRSS2 expressed in Escherichia c... | 21741839 |
| Plasminogen | Ki | = | 3030.0 | nM | 5.52 | Inhibition of plasmin | 21741839 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21741839 | 10.1016/j.bmcl.2011.06.033 | Influenza A virus | 4 |
| 21741839 | 10.1016/j.bmcl.2011.06.033 | H3N2 subtype | 2 |
| 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 |
| 21741839 | 10.1016/j.bmcl.2011.06.033 | Transmembrane protease serine 2 | 1 |
Data from ChEMBL 36 via Core Engine