Compound Detail
CHEMBL25943
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O=C(O)C[C@H](NC(=O)C(c1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O)C(=O)COc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL25943 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | INQLGDGUTMTJDV-QGFKTNLFSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
603.6
MW (Da)
4.45
ALogP
7
HBA
3
HBD
143.8
PSA (Ų)
0.19
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-1 CHEMBL4801 | Ki | 8.89 | 8.89 | 1.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-1 | Ki | = | 1.3 | nM | 8.89 | The binding affinity against IL-1 beta converting enzyme | 10669559 |
| Caspase-1 | Ki | = | 1.3 | nM | 8.89 | Reversible inhibition of recombinant human IL-1 beta converting enzyme. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10669559 | 10.1021/jm990412m | Caspase-1 | 1 |
| - | 10.1016/S0960-894X(97)00220-5 | Caspase-1 | 1 |
Data from ChEMBL 36 via Core Engine