Compound Detail
CHEMBL4845791
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Basic Information
| ChEMBL ID | CHEMBL4845791 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VITXGXZEHOFSNS-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
352.5
MW (Da)
3.06
ALogP
4
HBA
0
HBD
41.4
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinaldehyde dehydrogenase 3 CHEMBL3579 | IC50 | 5.9 | 5.9 | 1270.0 | 1 |
| Aldehyde dehydrogenase, mitochondrial CHEMBL1935 | IC50 | 5.83 | 5.83 | 1480.0 | 1 |
| Aldehyde dehydrogenase 1A1 CHEMBL3577 | IC50 | 5.82 | 5.82 | 1498.0 | 1 |
| Retinal dehydrogenase 2 CHEMBL3112384 | IC50 | 5.79 | 5.79 | 1620.0 | 1 |
| Aldehyde dehydrogenase, dimeric NADP-preferring CHEMBL3578 | IC50 | 5.67 | 5.67 | 2150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinaldehyde dehydrogenase 3 | IC50 | = | 1270.0 | nM | 5.9 | Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as ... | 34403955 |
| Aldehyde dehydrogenase, mitochondrial | IC50 | = | 1480.0 | nM | 5.83 | Inhibition of human ALDH2 assessed as NADH formation using propionaldehyde as su... | 34403955 |
| Aldehyde dehydrogenase 1A1 | IC50 | = | 1498.0 | nM | 5.82 | Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as ... | 34403955 |
| Retinal dehydrogenase 2 | IC50 | = | 1620.0 | nM | 5.79 | Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as ... | 34403955 |
| Aldehyde dehydrogenase, dimeric NADP-preferring | IC50 | = | 2150.0 | nM | 5.67 | Inhibition of human ALDH3A1 assessed as NADH formation using propionaldehyde as ... | 34403955 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34403955 | 10.1016/j.bmc.2021.116352 | Aldehyde dehydrogenase 1A1 | 2 |
| 34403955 | 10.1016/j.bmc.2021.116352 | Retinal dehydrogenase 2 | 1 |
| 34403955 | 10.1016/j.bmc.2021.116352 | Retinaldehyde dehydrogenase 3 | 1 |
| 34403955 | 10.1016/j.bmc.2021.116352 | Aldehyde dehydrogenase, mitochondrial | 1 |
| 34403955 | 10.1016/j.bmc.2021.116352 | Aldehyde dehydrogenase, dimeric NADP-preferring | 1 |
Data from ChEMBL 36 via Core Engine