Compound Detail
CHEMBL1160520
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CCCCCCN(C)CC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O
Basic Information
| ChEMBL ID | CHEMBL1160520 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIMITGPWYYFUQF-ZQRQZVKFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
575.7
MW (Da)
2.84
ALogP
11
HBA
3
HBD
172.6
PSA (Ų)
0.24
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-3 CHEMBL2334 | IC50 | 8.04 | 8.04 | 9.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-3 | IC50 | = | 9.17 | nM | 8.04 | 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