Compound Detail
CHEMBL114397
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Basic Information
| ChEMBL ID | CHEMBL114397 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTBRNLMYWCCGGL-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
396.4
MW (Da)
4.97
ALogP
5
HBA
2
HBD
97.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldehyde dehydrogenase, mitochondrial CHEMBL1935 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Monoamine oxidase CHEMBL2095205 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldehyde dehydrogenase, mitochondrial | IC50 | = | 40.0 | nM | 7.4 | Inhibition of hamster liver aldehyde dehydrogenase ALDH-2 | 11563931 |
| Unchecked | IC50 | = | 40.0 | nM | 7.4 | Inhibition of hamster liver ALDH2 | 18613661 |
| Monoamine oxidase | IC50 | = | 6500.0 | nM | 5.19 | Inhibition of hamster liver mitochondrial monoamine oxidase MAO | 11563931 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11563931 | 10.1021/jm0101390 | Aldehyde dehydrogenase, mitochondrial | 1 |
| 11563931 | 10.1021/jm0101390 | Monoamine oxidase | 1 |
| 18613661 | 10.1021/jm800488j | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine