Compound Detail
CHEMBL166513
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1ccc(OC)c(CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccccc2)C(C)C)c1
Basic Information
| ChEMBL ID | CHEMBL166513 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LZUSNJFQIBHZRE-LVXARBLLSA-N |
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
530.6
MW (Da)
2.85
ALogP
7
HBA
3
HBD
131.0
PSA (Ų)
0.32
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 7.32
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-3 | IC50 | = | 48.0 | nM | 7.32 | Inhibitory activity against caspase-3 | 14741294 |
| Caspase-3 | IC50 | = | 53.0 | nM | 7.28 | Inhibitory activity against recombinant human Caspase-3 | 16023344 |
| Caspase-7 | IC50 | = | 3200.0 | nM | 5.5 | Inhibitory activity against caspase-7 | 14741294 |
| Caspase-7 | IC50 | = | 3240.0 | nM | 5.49 | Inhibitory activity against recombinant human Caspase-7 | 16023344 |
| Caspase-1 | IC50 | = | 6000.0 | nM | 5.22 | Inhibitory activity against caspase-1 | 14741294 |
| Caspase-8 | IC50 | = | 6600.0 | nM | 5.18 | Inhibitory activity against caspase-8 | 14741294 |
| Caspase-1 | IC50 | = | 7070.0 | nM | 5.15 | Inhibitory activity against recombinant human Caspase-1 | 16023344 |
| Caspase-8 | IC50 | = | 7910.0 | nM | 5.1 | Inhibitory activity against recombinant human Caspase-8 | 16023344 |
| NT2 | IC50 | = | 10000.0 | nM | 5.0 | Inhibitory activity against NT2 cells | 14741294 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 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