Compound Detail
CHEMBL172196
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CCC(C(=O)NC(CC(=O)O)C(=O)CN1CCSCC1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Basic Information
| ChEMBL ID | CHEMBL172196 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHNAIKXYOWIWTK-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
564.7
MW (Da)
2.78
ALogP
8
HBA
3
HBD
137.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-1 CHEMBL4801 | Ki | 7.95 | 7.95 | 11.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-1 | Ki | = | 11.25 | nM | 7.95 | Inhibition of human recombinant IL-1 beta converting enzyme | 9871520 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871520 | 10.1016/s0960-894x(98)00136-x | Caspase-1 | 1 |
Data from ChEMBL 36 via Core Engine