Compound Detail
CHEMBL4797385
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Basic Information
| ChEMBL ID | CHEMBL4797385 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFKMMYYYSLIJBA-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4804097 |
| Active Moiety | CHEMBL4804097 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
404.3
MW (Da)
3.31
ALogP
4
HBA
2
HBD
87.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldehyde dehydrogenase, dimeric NADP-preferring CHEMBL3578 | IC50 | 5.31 | 5.31 | 4878.0 | 1 |
| Aldehyde dehydrogenase 1A1 CHEMBL3577 | IC50 | 5.07 | 5.07 | 8524.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldehyde dehydrogenase, dimeric NADP-preferring | IC50 | = | 4878.0 | nM | 5.31 | Inhibition of ALDH3A1 (unknown origin) assessed as NADH formation using 4-nitrob... | 31887569 |
| Aldehyde dehydrogenase 1A1 | IC50 | = | 8524.0 | nM | 5.07 | Inhibition of ALDH1A1 (unknown origin) assessed as NADH formation using propiona... | 31887569 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31887569 | 10.1016/j.ejmech.2019.111962 | Aldehyde dehydrogenase 1A1 | 1 |
| 31887569 | 10.1016/j.ejmech.2019.111962 | Aldehyde dehydrogenase, mitochondrial | 1 |
| 31887569 | 10.1016/j.ejmech.2019.111962 | Aldehyde dehydrogenase, dimeric NADP-preferring | 1 |
Data from ChEMBL 36 via Core Engine