Compound Detail
CHEMBL518845
ALOENIN Enter ChEMBL ID:
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COc1cc(-c2c(C)cc(O)cc2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)oc(=O)c1
Basic Information
| ChEMBL ID | CHEMBL518845 |
| Name | ALOENIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFJNVVJUICKJEQ-ZNLIYNOOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
410.4
MW (Da)
-0.49
ALogP
10
HBA
5
HBD
159.1
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldehyde dehydrogenase, cytosolic 1 CHEMBL5354 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.48 | 4.48 | 33100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldehyde dehydrogenase, cytosolic 1 | IC50 | = | 27000.0 | nM | 4.57 | Inhibition of Sprague-Dawley rat cytosolic aldehyde dehydrogenase | - |
| Unchecked | IC50 | = | 33100.0 | nM | 4.48 | Inhibition of Sprague-Dawley rat cytosolic alcohol dehydrogenase | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1021/np9703104 | Unchecked | 1 |
| - | 10.1021/np9703104 | Aldehyde dehydrogenase, cytosolic 1 | 1 |
Data from ChEMBL 36 via Core Engine