Compound Detail
CHEMBL81038
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CCOc1ccc(/C=C/C(=O)OC)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1c(F)cccc1Cl)C(C)C
Basic Information
| ChEMBL ID | CHEMBL81038 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBHZJDWNUYJWFP-FSJABKHUSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
651.1
MW (Da)
4.21
ALogP
8
HBA
3
HBD
148.1
PSA (Ų)
0.17
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.1
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-3 | IC50 | = | 7.95 | nM | 8.1 | Inhibitory concentration of compound against caspase-3 | 15115390 |
| Caspase-3 | IC50 | = | 8.0 | nM | 8.1 | Inhibitory activity against caspase-3 | 14741294 |
| Caspase-7 | IC50 | = | 24.0 | nM | 7.62 | Inhibitory activity against caspase-7 | 14741294 |
| NT2 | IC50 | = | 600.0 | nM | 6.22 | Inhibitory activity against NT2 cells | 14741294 |
| Caspase-1 | IC50 | = | 1800.0 | nM | 5.75 | Inhibitory activity against caspase-1 | 14741294 |
| Caspase-8 | IC50 | = | 3850.0 | nM | 5.42 | Inhibitory activity against caspase-8 | 14741294 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15115390 | 10.1021/jm0305523 | Caspase-3 | 1 |
| 14741294 | 10.1016/j.bmcl.2003.10.064 | Caspase-1 | 1 |
| 14741294 | 10.1016/j.bmcl.2003.10.064 | Caspase-3 | 1 |
| 14741294 | 10.1016/j.bmcl.2003.10.064 | Caspase-7 | 1 |
| 14741294 | 10.1016/j.bmcl.2003.10.064 | Caspase-8 | 1 |
| 14741294 | 10.1016/j.bmcl.2003.10.064 | NT2 | 1 |
Data from ChEMBL 36 via Core Engine