Compound Detail
CHEMBL26088
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COCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Basic Information
| ChEMBL ID | CHEMBL26088 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTFHGPRVTVQJLI-PMCHYTPCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
571.6
MW (Da)
3.05
ALogP
8
HBA
3
HBD
153.0
PSA (Ų)
0.22
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-1 CHEMBL4801 | Ki | 8.15 | 8.15 | 7.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-1 | Ki | = | 7.1 | nM | 8.15 | 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