Compound Detail
CHEMBL80694
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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N(C)[C@@H](C)C(=O)N[C@H](C=O)CC(=O)O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL80694 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | SOFJJRPBXAMEKH-VJARNRFFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
-0.41
ALogP
7
HBA
5
HBD
182.2
PSA (Ų)
0.22
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-1 CHEMBL4801 | Ki | 7.23 | 7.23 | 59.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-1 | Ki | = | 59.0 | nM | 7.23 | Binding affinity towards IL-1 beta converting enzyme (ICE) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(94)85040-2 | Caspase-1 | 1 |
Data from ChEMBL 36 via Core Engine