Compound Detail
CHEMBL557979
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CC(C)(C)COC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1.Cl
Basic Information
| ChEMBL ID | CHEMBL557979 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROLGKXXCZNVXDE-JIDHJSLPSA-N |
| Parent Compound | CHEMBL1196714 |
| Active Moiety | CHEMBL1196714 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
591.5
MW (Da)
6.04
ALogP
8
HBA
2
HBD
129.6
PSA (Ų)
0.17
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptase beta-1 CHEMBL2617 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 5.72 | 5.72 | 1900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptase beta-1 | Ki | = | 11.0 | nM | 7.96 | Inhibition of human B tryptase | 16644215 |
| Trypsin | Ki | = | 1900.0 | nM | 5.72 | Inhibition of trypsin | 16644215 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16644215 | 10.1016/j.bmcl.2006.04.013 | Unchecked | 1 |
| 16644215 | 10.1016/j.bmcl.2006.04.013 | Trypsin | 1 |
| 16644215 | 10.1016/j.bmcl.2006.04.013 | Tryptase beta-1 | 1 |
Data from ChEMBL 36 via Core Engine