Compound Detail
CHEMBL212095
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COc1ccc(CCOc2ccc(Cc3nc(C(=O)[C@H](CCCCN)NC(=O)OCc4ccccc4)no3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL212095 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HURJRTPBYBBBCS-NDEPHWFRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
572.7
MW (Da)
4.90
ALogP
9
HBA
2
HBD
138.8
PSA (Ų)
0.14
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptase beta-1 CHEMBL2617 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 7.47 | 7.47 | 34.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptase beta-1 | Ki | = | 19.0 | nM | 7.72 | Binding affinity to human tryptase beta2 | 16725321 |
| Trypsin | Ki | = | 34.0 | nM | 7.47 | Binding affinity to trypsin | 16725321 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16725321 | 10.1016/j.bmcl.2006.04.088 | Trypsin | 2 |
| 16725321 | 10.1016/j.bmcl.2006.04.088 | Tryptase beta-1 | 1 |
Data from ChEMBL 36 via Core Engine