Compound Detail
CHEMBL183619
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COc1ccc(I)cc1[C@@H](O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL183619 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LPQLYZKOKVZVSN-WDJPJFJCSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
642.5
MW (Da)
2.94
ALogP
7
HBA
4
HBD
142.0
PSA (Ų)
0.23
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.8
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-3 | IC50 | = | 16.0 | nM | 7.8 | Inhibitory activity against recombinant human Caspase-3 | 16023344 |
| Caspase-8 | IC50 | = | 98.0 | nM | 7.01 | Inhibitory activity against recombinant human Caspase-8 | 16023344 |
| Caspase-7 | IC50 | = | 135.0 | nM | 6.87 | Inhibitory activity against recombinant human Caspase-7 | 16023344 |
| Caspase-1 | IC50 | = | 675.0 | nM | 6.17 | Inhibitory activity against recombinant human Caspase-1 | 16023344 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16023344 | 10.1016/j.bmcl.2005.05.116 | Caspase-1 | 1 |
| 16023344 | 10.1016/j.bmcl.2005.05.116 | Caspase-3 | 1 |
| 16023344 | 10.1016/j.bmcl.2005.05.116 | Caspase-7 | 1 |
| 16023344 | 10.1016/j.bmcl.2005.05.116 | Caspase-8 | 1 |
Data from ChEMBL 36 via Core Engine