Compound Detail
CHEMBL113123
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Basic Information
| ChEMBL ID | CHEMBL113123 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QZLSDKZTRILVNR-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
438.5
MW (Da)
6.14
ALogP
5
HBA
2
HBD
97.0
PSA (Ų)
0.31
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldehyde dehydrogenase, mitochondrial CHEMBL1935 | IC50 | 8.52 | 7.96 | 3.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Monoamine oxidase CHEMBL2095205 | IC50 | 4.89 | 4.89 | 13000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 56.0 | nM hr ml | - |
| Tmax | 0.5 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldehyde dehydrogenase, mitochondrial | IC50 | = | 3.0 | nM | 8.52 | Inhibition of Hamster Liver mitochondrial ALDH-2 | 11063613 |
| 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 | = | 13000.0 | nM | 4.89 | Inhibition of Hamster Liver mitochondrial Monoamine oxidase. | 11063613 |
| Monoamine oxidase | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of hamster liver mitochondrial monoamine oxidase MAO | 11563931 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11063613 | 10.1021/jm990614i | Monoamine oxidase | 5 |
| 11063613 | 10.1021/jm990614i | Aldehyde dehydrogenase, mitochondrial | 5 |
| 11063613 | 10.1021/jm990614i | ADMET | 2 |
| 11063613 | 10.1021/jm990614i | Syrian golden hamster | 1 |
| 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