Compound Detail
CHEMBL26413
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CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1)n1cccc(NC(=O)c2cccc3ccccc23)c1=O
Basic Information
| ChEMBL ID | CHEMBL26413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSECWNVCKDNWEA-PMCHYTPCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
555.6
MW (Da)
3.81
ALogP
7
HBA
3
HBD
143.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-1 CHEMBL4801 | Ki | 8.66 | 8.66 | 2.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-1 | Ki | = | 2.2 | nM | 8.66 | Reversible inhibition of recombinant human IL-1 beta converting enzyme. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00220-5 | Caspase-1 | 1 |
Data from ChEMBL 36 via Core Engine