Compound Detail
CHEMBL5403165
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Basic Information
| ChEMBL ID | CHEMBL5403165 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTRKRPRKBSGENS-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
327.4
MW (Da)
4.82
ALogP
3
HBA
0
HBD
21.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldehyde dehydrogenase 1A1 CHEMBL3577 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldehyde dehydrogenase 1A1 | IC50 | = | 550.0 | nM | 6.26 | Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated with... | 38283216 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38283216 | 10.1039/d3md00543g | A549 | 3 |
| 38283216 | 10.1039/d3md00543g | MIA PaCa-2 | 3 |
| 38283216 | 10.1039/d3md00543g | No relevant target | 2 |
| 38283216 | 10.1039/d3md00543g | Aldehyde dehydrogenase 1A1 | 1 |
| 38283216 | 10.1039/d3md00543g | Aldehyde dehydrogenase, mitochondrial | 1 |
| 38283216 | 10.1039/d3md00543g | Aldehyde dehydrogenase, dimeric NADP-preferring | 1 |
Data from ChEMBL 36 via Core Engine