Compound Detail
CHEMBL114952
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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(Cc2ccccc2)n(CC(=O)N[C@H](C=O)CC(=O)O)c1=O
Basic Information
| ChEMBL ID | CHEMBL114952 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CHNJAYWTWSGDIU-OFVILXPXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
562.6
MW (Da)
0.99
ALogP
8
HBA
5
HBD
183.9
PSA (Ų)
0.19
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-1 CHEMBL4801 | Ki | 7.27 | 7.27 | 54.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-1 | Ki | = | 54.0 | nM | 7.27 | The binding affinity against IL-1 beta converting enzyme | 10669559 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10669559 | 10.1021/jm990412m | Caspase-1 | 1 |
Data from ChEMBL 36 via Core Engine