Compound Detail
CHEMBL4875157
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Basic Information
| ChEMBL ID | CHEMBL4875157 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFGGDGDTSVXBMC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
6
PK Parameters
5
Publications
0
Known Names
Molecular Properties
363.4
MW (Da)
3.37
ALogP
7
HBA
0
HBD
65.6
PSA (Ų)
0.41
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinal dehydrogenase 2 CHEMBL3112384 | IC50 | 7.2 | 7.2 | 63.0 | 1 |
| Retinaldehyde dehydrogenase 3 CHEMBL3579 | IC50 | 7.05 | 7.05 | 89.0 | 1 |
| Aldehyde dehydrogenase 1A1 CHEMBL3577 | IC50 | 6.62 | 6.62 | 242.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2871.26 | ng.hr.mL-1 | Mus musculus |
| AUC | 6324.03 | ng.hr.mL-1 | Mus musculus |
| Cmax | 3900.0 | nM | Mus musculus |
| Cmax | 7300.0 | nM | Mus musculus |
| T1/2 | 0.8333 | hr | Mus musculus |
| T1/2 | 1.2 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinal dehydrogenase 2 | IC50 | = | 63.0 | nM | 7.2 | Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as ... | 33341649 |
| Retinaldehyde dehydrogenase 3 | IC50 | = | 89.0 | nM | 7.05 | Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as ... | 33341649 |
| Aldehyde dehydrogenase 1A1 | IC50 | = | 242.0 | nM | 6.62 | Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as ... | 33341649 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33341649 | 10.1016/j.ejmech.2020.113060 | ADMET | 6 |
| 33341649 | 10.1016/j.ejmech.2020.113060 | Retinaldehyde dehydrogenase 3 | 2 |
| 33341649 | 10.1016/j.ejmech.2020.113060 | No relevant target | 1 |
| 33341649 | 10.1016/j.ejmech.2020.113060 | Aldehyde dehydrogenase 1A1 | 1 |
| 33341649 | 10.1016/j.ejmech.2020.113060 | Retinal dehydrogenase 2 | 1 |
Data from ChEMBL 36 via Core Engine