Compound Detail
CHEMBL98696
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Basic Information
| ChEMBL ID | CHEMBL98696 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKQLUCFFPBAFKG-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
307.3
MW (Da)
2.58
ALogP
5
HBA
0
HBD
72.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldehyde dehydrogenase 1A1 CHEMBL2931 | IC50 | 4.42 | 4.42 | 38300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldehyde dehydrogenase 1A1 | IC50 | = | 38300.0 | nM | 4.42 | Inhibitory activity against yeast aldehyde dehydrogenase (AIDH) | 9667978 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9667978 | 10.1021/jm980200+ | Aldehyde dehydrogenase 1A1 | 1 |
Data from ChEMBL 36 via Core Engine