Compound Detail
CHEMBL112696
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL112696 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CLHWPQYIZAZQJJ-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
424.5
MW (Da)
5.75
ALogP
5
HBA
2
HBD
97.0
PSA (Ų)
0.36
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldehyde dehydrogenase, mitochondrial CHEMBL1935 | IC50 | 8.4 | 7.85 | 4.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Monoamine oxidase CHEMBL2095205 | IC50 | 5.0 | 5.0 | 10000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 73.0 | 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 | = | 4.0 | nM | 8.4 | Inhibition of Hamster Liver mitochondrial ALDH-2 | 11063613 |
| Aldehyde dehydrogenase, mitochondrial | IC50 | = | 50.0 | nM | 7.3 | Inhibition of hamster liver aldehyde dehydrogenase ALDH-2 | 11563931 |
| Unchecked | IC50 | = | 50.0 | nM | 7.3 | Inhibition of hamster liver ALDH2 | 18613661 |
| Monoamine oxidase | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of Hamster Liver mitochondrial Monoamine oxidase. | 11063613 |
| Monoamine oxidase | IC50 | = | 10000.0 | nM | 5.0 | 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