Compound Detail
CHEMBL165535
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C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CNS(=O)(=O)CCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL165535 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGCNZGGRBVHIMY-ZKZAAWJASA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
648.7
MW (Da)
0.34
ALogP
9
HBA
6
HBD
234.4
PSA (Ų)
0.12
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.7
Ki 2 meas. best 7.7
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-1 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of Caspase-1 (unknown origin) | 37857145 |
| Caspase-1 | Ki | = | 20.0 | nM | 7.7 | Binding affinity to caspase-1 (unknown origin) assessed as inhibition constant | 37857145 |
| Caspase-1 | Ki | = | 23.9 | nM | 7.62 | Inhibitory activity against caspase-1 | 14741295 |
| Caspase-1 | IC50 | = | 25.3 | nM | 7.6 | Inhibitory activity against caspase-1 | 14741295 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14741295 | 10.1016/j.bmcl.2003.10.065 | Caspase-1 | 2 |
| 37857145 | 10.1016/j.ejmech.2023.115861 | Caspase-1 | 2 |
Data from ChEMBL 36 via Core Engine