Compound Detail
CHEMBL478695
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CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C=O)CC(=O)O)[C@@H](C)O
Basic Information
| ChEMBL ID | CHEMBL478695 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | AXTKTZHLZLOIIO-PBEPODTISA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
502.5
MW (Da)
-2.09
ALogP
8
HBA
7
HBD
228.3
PSA (Ų)
0.11
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-8 CHEMBL3776 | IC50 | 8.38 | 8.38 | 4.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-8 | IC50 | = | 4.2 | nM | 8.38 | Inhibition of human recombinant caspase 8 assessed as accumulation of fluorogeni... | 19326941 |
| Caspase-8 | IC50 | = | 4.2 | nM | 8.38 | Inhibition of caspase 8 by fluorometric assay | 21441025 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19326941 | 10.1021/jm900135r | Caspase-8 | 1 |
| 21441025 | 10.1016/j.bmcl.2011.03.015 | Caspase-8 | 1 |
Data from ChEMBL 36 via Core Engine