Compound Detail
CHEMBL214368
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CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL214368 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWHBUXLKTXHYAP-QHCPKHFHSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
519.6
MW (Da)
2.98
ALogP
8
HBA
3
HBD
149.4
PSA (Ų)
0.24
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptase beta-1 CHEMBL2617 | Ki | 8.55 | 8.55 | 2.8 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 6.77 | 6.77 | 170.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 4.22 | 4.22 | 60000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptase beta-1 | Ki | = | 2.8 | nM | 8.55 | Inhibition of human beta tryptase | 16714109 |
| Unchecked | Ki | = | 3.0 | nM | 8.52 | Inhibition of human beta-tryptase | 18053726 |
| Trypsin | Ki | = | 170.0 | nM | 6.77 | Inhibition of human trypsin | 16714109 |
| Prothrombin | Ki | = | 60000.0 | nM | 4.22 | Inhibition of thrombin | 16714109 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18053726 | 10.1016/j.bmc.2007.11.015 | Unchecked | 4 |
| 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 | Prothrombin | 1 |
| 16714109 | 10.1016/j.bmcl.2006.05.009 | Coagulation factor VII | 1 |
| 16714109 | 10.1016/j.bmcl.2006.05.009 | Trypsin | 1 |
| 16714109 | 10.1016/j.bmcl.2006.05.009 | Tryptase beta-1 | 1 |
Data from ChEMBL 36 via Core Engine