Compound Detail
CHEMBL4869675
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Basic Information
| ChEMBL ID | CHEMBL4869675 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZALFVKZEAUNGIY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
384.6
MW (Da)
2.53
ALogP
6
HBA
2
HBD
81.1
PSA (Ų)
0.48
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldehyde dehydrogenase 1A1 CHEMBL3577 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Aldehyde dehydrogenase, mitochondrial CHEMBL1935 | IC50 | 6.07 | 6.07 | 850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldehyde dehydrogenase 1A1 | IC50 | = | 150.0 | nM | 6.82 | Inhibition of ALDH1A1 (unknown origin) | 33744437 |
| Aldehyde dehydrogenase, mitochondrial | IC50 | = | 850.0 | nM | 6.07 | Inhibition of ALDH2 (unknown origin) | 33744437 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33744437 | 10.1016/j.bmcl.2021.127958 | Aldehyde dehydrogenase 1A1 | 1 |
| 33744437 | 10.1016/j.bmcl.2021.127958 | Aldehyde dehydrogenase, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine