Compound Detail
CHEMBL420407
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COC(=O)C[C@H](NC(C)=O)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C3
Basic Information
| ChEMBL ID | CHEMBL420407 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GDMOUZUZVPABOG-QORCZRPOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
652.7
MW (Da)
0.91
ALogP
9
HBA
4
HBD
188.3
PSA (Ų)
0.21
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-3 CHEMBL2334 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-3 | IC50 | = | 3.0 | nM | 8.52 | Inhibitory concentration of compound against caspase-3 | 15115390 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15115390 | 10.1021/jm0305523 | Caspase-3 | 1 |
Data from ChEMBL 36 via Core Engine