Compound Detail
CHEMBL1229259
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N=C(N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
Basic Information
| ChEMBL ID | CHEMBL1229259 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKFCYPKTTJCUSZ-YADHBBJMSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
556.7
MW (Da)
0.33
ALogP
6
HBA
7
HBD
207.3
PSA (Ų)
0.10
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.62 | 8.62 | 2.4 | 1 |
| Prothrombin CHEMBL204 | Ki | 8.46 | 8.46 | 3.5 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 8.08 | 8.08 | 8.3 | 1 |
| Transmembrane protease serine 11D CHEMBL1795138 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| Transmembrane protease serine 2 CHEMBL1795140 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 7.41 | 7.41 | 39.0 | 1 |
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | Ki | 7.26 | 7.26 | 55.0 | 1 |
| Transmembrane protease serine 6 CHEMBL1795139 | Ki | 6.77 | 6.77 | 170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 2.4 | nM | 8.62 | Inhibition of factor 10a | 21741839 |
| Prothrombin | Ki | = | 3.5 | nM | 8.46 | Inhibition of thrombin | 21741839 |
| Plasma kallikrein | Ki | = | 8.3 | nM | 8.08 | Inhibition of plasma kallikrein | 21741839 |
| Transmembrane protease serine 11D | Ki | = | 19.0 | nM | 7.72 | Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohe... | 21741839 |
| Transmembrane protease serine 2 | Ki | = | 20.0 | nM | 7.7 | Inhibition of recombinant catalytic domain of TMPRSS2 expressed in Escherichia c... | 21741839 |
| Plasminogen | Ki | = | 39.0 | nM | 7.41 | Inhibition of plasmin | 21741839 |
| Suppressor of tumorigenicity 14 protein | Ki | = | 55.0 | nM | 7.26 | Inhibition of matriptase | 21741839 |
| Transmembrane protease serine 6 | Ki | = | 170.0 | nM | 6.77 | Inhibition of matriptase 2 | 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 | Plasma kallikrein | 1 |
| 21741839 | 10.1016/j.bmcl.2011.06.033 | Suppressor of tumorigenicity 14 protein | 1 |
| 21741839 | 10.1016/j.bmcl.2011.06.033 | Transmembrane protease serine 6 | 1 |
| 21741839 | 10.1016/j.bmcl.2011.06.033 | Transmembrane protease serine 2 | 1 |
Data from ChEMBL 36 via Core Engine