Compound Detail
CHEMBL478081
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CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@H](C=O)CC(=O)O
Basic Information
| ChEMBL ID | CHEMBL478081 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | KYUFGGNCJRWMDN-GOYXDOSHSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
500.6
MW (Da)
-0.81
ALogP
7
HBA
6
HBD
208.1
PSA (Ų)
0.15
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-6 CHEMBL3308 | IC50 | 8.1 | 8.1 | 8.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-6 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of human recombinant caspase 6 assessed as accumulation of fluorogeni... | 19326941 |
| Caspase-6 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of caspase 6 by fluorometric assay | 21441025 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19326941 | 10.1021/jm900135r | Caspase-6 | 1 |
| 21441025 | 10.1016/j.bmcl.2011.03.015 | Caspase-6 | 1 |
Data from ChEMBL 36 via Core Engine