Compound Detail
CHEMBL213554
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NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(CN2CCN(C(=O)CCc3ccccc3)CC2)n1
Basic Information
| ChEMBL ID | CHEMBL213554 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYBUDYVARMKISV-VWLOTQADSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
562.7
MW (Da)
2.95
ALogP
9
HBA
2
HBD
143.9
PSA (Ų)
0.22
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypsin CHEMBL2095204 | Ki | 7.48 | 7.48 | 33.0 | 1 |
| Tryptase beta-1 CHEMBL2617 | Ki | 6.64 | 6.64 | 230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypsin | Ki | = | 33.0 | nM | 7.48 | Inhibition of human trypsin | 16714109 |
| Tryptase beta-1 | Ki | = | 230.0 | nM | 6.64 | Inhibition of human beta tryptase | 16714109 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | Trypsin | 1 |
| 16714109 | 10.1016/j.bmcl.2006.05.009 | Tryptase beta-1 | 1 |
Data from ChEMBL 36 via Core Engine