Compound Detail
CHEMBL5573561
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O=C(CN1C(=O)[C@H](NC(=O)c2ccccc2)CN(C(=O)CCc2ccccc2)c2ccccc21)N[C@H]1CC(=O)OC1O
Basic Information
| ChEMBL ID | CHEMBL5573561 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWZOQIZRODZXML-ALGPGZRESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
570.6
MW (Da)
1.55
ALogP
7
HBA
3
HBD
145.3
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-1 CHEMBL4801 | Ki | 6.07 | 6.07 | 850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-1 | Ki | = | 850.0 | nM | 6.07 | Binding affinity to caspase-1 (unknown origin) assessed as inhibition constant | 37857145 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37857145 | 10.1016/j.ejmech.2023.115861 | Caspase-1 | 1 |
Data from ChEMBL 36 via Core Engine