Compound Detail
CHEMBL4213859
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Basic Information
| ChEMBL ID | CHEMBL4213859 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FIONBIHHASHFTL-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
394.5
MW (Da)
3.80
ALogP
6
HBA
0
HBD
52.7
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinaldehyde dehydrogenase 3 CHEMBL3579 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Retinal dehydrogenase 2 CHEMBL3112384 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Aldehyde dehydrogenase 1A1 CHEMBL3577 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinaldehyde dehydrogenase 3 | IC50 | = | 180.0 | nM | 6.75 | Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H form... | 30221940 |
| Retinal dehydrogenase 2 | IC50 | = | 900.0 | nM | 6.05 | Inhibition of human recombinant ALDH1A2 assessed as reduction in of NAD(P)H form... | 30221940 |
| Aldehyde dehydrogenase 1A1 | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of human recombinant ALDH1A1 assessed as reduction in of NAD(P)H form... | 30221940 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30221940 | 10.1021/acs.jmedchem.8b00930 | Retinaldehyde dehydrogenase 3 | 9 |
| 30221940 | 10.1021/acs.jmedchem.8b00930 | Unchecked | 2 |
| 30221940 | 10.1021/acs.jmedchem.8b00930 | No relevant target | 1 |
| 30221940 | 10.1021/acs.jmedchem.8b00930 | Aldehyde dehydrogenase 1A1 | 1 |
| 30221940 | 10.1021/acs.jmedchem.8b00930 | Retinal dehydrogenase 2 | 1 |
| 30221940 | 10.1021/acs.jmedchem.8b00930 | Aldehyde dehydrogenase, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine