Compound Detail
CHEMBL115090
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CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCCc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Basic Information
| ChEMBL ID | CHEMBL115090 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJECINJFNZWONV-MBMZGMDYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
582.7
MW (Da)
3.57
ALogP
7
HBA
4
HBD
146.6
PSA (Ų)
0.17
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-1 CHEMBL4801 | Ki | 9.43 | 9.43 | 0.4 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-1 | Ki | = | 0.37 | nM | 9.43 | Inhibition of human recombinant IL-1 beta converting enzyme | 9871520 |
| Caspase-1 | Ki | = | 0.37 | nM | 9.43 | The binding affinity against IL-1 beta converting enzyme | 10669559 |
| Caspase-1 | Ki | = | 0.37 | nM | 9.43 | Binding affinity to caspase-1 (unknown origin) assessed as inhibition constant | 37857145 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871520 | 10.1016/s0960-894x(98)00136-x | Caspase-1 | 1 |
| 10669559 | 10.1021/jm990412m | Caspase-1 | 1 |
| 37857145 | 10.1016/j.ejmech.2023.115861 | Caspase-1 | 1 |
Data from ChEMBL 36 via Core Engine