Compound Detail
CHEMBL167670
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COc1ccc(OC)c(CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2c(F)cccc2Cl)C(C)C)c1
Basic Information
| ChEMBL ID | CHEMBL167670 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNMMZKILPCPBLO-LVXARBLLSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
583.1
MW (Da)
3.64
ALogP
7
HBA
3
HBD
131.0
PSA (Ų)
0.29
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.14
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-3 | IC50 | = | 73.0 | nM | 7.14 | Inhibitory activity against caspase-3 | 14741294 |
| Caspase-8 | IC50 | = | 2400.0 | nM | 5.62 | Inhibitory activity against caspase-8 | 14741294 |
| Caspase-7 | IC50 | = | 2500.0 | nM | 5.6 | Inhibitory activity against caspase-7 | 14741294 |
| Caspase-1 | IC50 | = | 5000.0 | nM | 5.3 | Inhibitory activity against caspase-1 | 14741294 |
| NT2 | IC50 | = | 9000.0 | nM | 5.05 | 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 |
Data from ChEMBL 36 via Core Engine