Compound Detail
CHEMBL324129
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O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CCC(NC(=O)c3ccccc3)C(=O)N12
Basic Information
| ChEMBL ID | CHEMBL324129 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSSVHWRQXAVPBV-AQOJYXMDSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
444.4
MW (Da)
-0.53
ALogP
6
HBA
3
HBD
153.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-1 CHEMBL4801 | Ki | 8.3 | 8.3 | 5.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 17.0 | % | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-1 | Ki | = | 5.0 | nM | 8.3 | The binding affinity against IL-1 beta converting enzyme | 10669559 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10669559 | 10.1021/jm990412m | Caspase-1 | 1 |
| 10669559 | 10.1021/jm990412m | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine