Compound Detail
CHEMBL4855040
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Basic Information
| ChEMBL ID | CHEMBL4855040 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFEYZGOSLLAECQ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
408.9
MW (Da)
3.79
ALogP
4
HBA
0
HBD
41.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldehyde dehydrogenase 1A1 CHEMBL3577 | IC50 | 5.99 | 5.99 | 1023.0 | 1 |
| Aldehyde dehydrogenase, dimeric NADP-preferring CHEMBL3578 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| Retinal dehydrogenase 2 CHEMBL3112384 | IC50 | 5.71 | 5.71 | 1970.0 | 1 |
| Retinaldehyde dehydrogenase 3 CHEMBL3579 | IC50 | 5.62 | 5.62 | 2410.0 | 1 |
| Aldehyde dehydrogenase, mitochondrial CHEMBL1935 | IC50 | 5.5 | 5.5 | 3160.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.088 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 0.5333 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldehyde dehydrogenase 1A1 | IC50 | = | 1023.0 | nM | 5.99 | Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as ... | 34403955 |
| Aldehyde dehydrogenase, dimeric NADP-preferring | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of human ALDH3A1 assessed as NADH formation using propionaldehyde as ... | 34403955 |
| Retinal dehydrogenase 2 | IC50 | = | 1970.0 | nM | 5.71 | Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as ... | 34403955 |
| Retinaldehyde dehydrogenase 3 | IC50 | = | 2410.0 | nM | 5.62 | Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as ... | 34403955 |
| Aldehyde dehydrogenase, mitochondrial | IC50 | = | 3160.0 | nM | 5.5 | Inhibition of human ALDH2 assessed as NADH formation using propionaldehyde as su... | 34403955 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34403955 | 10.1016/j.bmc.2021.116352 | HepG2 | 5 |
| 34403955 | 10.1016/j.bmc.2021.116352 | ADMET | 4 |
| 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