Compound Detail
CHEMBL213927
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NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL213927 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLLZIGJHUQLYKB-NDEPHWFRSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
581.7
MW (Da)
4.16
ALogP
8
HBA
3
HBD
149.4
PSA (Ų)
0.16
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptase beta-1 CHEMBL2617 | Ki | 8.43 | 8.43 | 3.7 | 2 |
| Trypsin CHEMBL2095204 | Ki | 7.68 | 7.68 | 21.0 | 2 |
| Prothrombin CHEMBL204 | Ki | 4.32 | 4.32 | 48000.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptase beta-1 | Ki | = | 3.7 | nM | 8.43 | Inhibition of human beta tryptase | 16714109 |
| Tryptase beta-1 | Ki | = | 3.7 | nM | 8.43 | Inhibition of human beta tryptase | 16714109 |
| Trypsin | Ki | = | 21.0 | nM | 7.68 | Inhibition of human trypsin | 16714109 |
| Trypsin | Ki | = | 21.0 | nM | 7.68 | Inhibition of human trypsin | 16714109 |
| Prothrombin | Ki | = | 48000.0 | nM | 4.32 | Inhibition of thrombin | 16714109 |
| Coagulation factor X | Ki | = | 100000.0 | nM | 4.0 | Inhibition of F10a | 16714109 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16714109 | 10.1016/j.bmcl.2006.05.009 | Trypsin | 2 |
| 16714109 | 10.1016/j.bmcl.2006.05.009 | Tryptase beta-1 | 2 |
| 16714109 | 10.1016/j.bmcl.2006.05.009 | No relevant target | 1 |
| 16714109 | 10.1016/j.bmcl.2006.05.009 | Liver microsomes | 1 |
| 16714109 | 10.1016/j.bmcl.2006.05.009 | Coagulation factor X | 1 |
| 16714109 | 10.1016/j.bmcl.2006.05.009 | Unchecked | 1 |
| 16714109 | 10.1016/j.bmcl.2006.05.009 | Prothrombin | 1 |
| 16714109 | 10.1016/j.bmcl.2006.05.009 | Coagulation factor VII | 1 |
Data from ChEMBL 36 via Core Engine