Compound Detail
CHEMBL4782926
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CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)C=O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL4782926 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LUOWSNAZOQEWCS-RSLFNQERSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
530.5
MW (Da)
-2.82
ALogP
9
HBA
7
HBD
262.4
PSA (Ų)
0.07
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-3 CHEMBL2334 | Ki | 7.6 | 7.6 | 25.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-3 | Ki | = | 25.0 | nM | 7.6 | Inhibition of caspase-3 (unknown origin) using Ac-DEVD-AMCA as substrate incubat... | 32539387 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32539387 | 10.1021/acs.jmedchem.0c00242 | Caspase-3 | 1 |
Data from ChEMBL 36 via Core Engine