Compound Detail
CHEMBL115109
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 | CHEMBL115109 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEQMUPGWSXUDKV-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
296.3
MW (Da)
3.95
ALogP
4
HBA
1
HBD
59.7
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldehyde dehydrogenase, mitochondrial CHEMBL1935 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Monoamine oxidase CHEMBL2095205 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldehyde dehydrogenase, mitochondrial | IC50 | = | 80.0 | nM | 7.1 | Inhibition of hamster liver aldehyde dehydrogenase ALDH-2 | 11563931 |
| Monoamine oxidase | IC50 | = | 200.0 | nM | 6.7 | Inhibition of hamster liver mitochondrial monoamine oxidase MAO | 11563931 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20669983 | 10.1021/jm100610w | Estrogen receptor | 4 |
| 24900787 | 10.1021/ml400397k | Unchecked | 2 |
| 11563931 | 10.1021/jm0101390 | Aldehyde dehydrogenase, mitochondrial | 1 |
| 11563931 | 10.1021/jm0101390 | Monoamine oxidase | 1 |
Data from ChEMBL 36 via Core Engine