Compound Detail
CHEMBL113855
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Basic Information
| ChEMBL ID | CHEMBL113855 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLGLMQUTINCRKE-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
424.5
MW (Da)
5.45
ALogP
6
HBA
1
HBD
86.0
PSA (Ų)
0.34
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldehyde dehydrogenase, mitochondrial CHEMBL1935 | IC50 | 5.14 | 5.14 | 7200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldehyde dehydrogenase, mitochondrial | IC50 | = | 7200.0 | nM | 5.14 | Inhibition of hamster liver aldehyde dehydrogenase ALDH-2 | 11563931 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11563931 | 10.1021/jm0101390 | Aldehyde dehydrogenase, mitochondrial | 1 |
| 11563931 | 10.1021/jm0101390 | Monoamine oxidase | 1 |
Data from ChEMBL 36 via Core Engine