Compound Detail
CHEMBL182078
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COc1ccc(Br)cc1[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL182078 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CDRQBRTVVRGMIK-UFRMOSHKSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
669.6
MW (Da)
5.39
ALogP
6
HBA
3
HBD
121.8
PSA (Ų)
0.19
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.74
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-3 | IC50 | = | 181.0 | nM | 6.74 | Inhibitory activity against recombinant human Caspase-3 | 16023344 |
| Caspase-7 | IC50 | = | 4200.0 | nM | 5.38 | Inhibitory activity against recombinant human Caspase-7 | 16023344 |
| Caspase-1 | IC50 | = | 5810.0 | nM | 5.24 | Inhibitory activity against recombinant human Caspase-1 | 16023344 |
| Caspase-8 | IC50 | = | 5830.0 | nM | 5.23 | Inhibitory activity against recombinant human Caspase-8 | 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