Compound Detail
CHEMBL183120
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CC(C)[C@H](NC(=O)C(O)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL183120 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIPMRQKBSDRVPG-LSYYVWMOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
562.7
MW (Da)
3.53
ALogP
6
HBA
4
HBD
132.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-3 CHEMBL2334 | IC50 | 5.89 | 5.89 | 1295.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-3 | IC50 | = | 1295.0 | nM | 5.89 | Inhibitory activity against recombinant human Caspase-3 | 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