Compound Detail
CHEMBL3113642
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Basic Information
| ChEMBL ID | CHEMBL3113642 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LUDBNRIKUAJOOY-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
297.3
MW (Da)
3.41
ALogP
3
HBA
0
HBD
33.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.07 | 5.07 | 8460.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A | IC50 | = | 8460.0 | nM | 5.07 | Inhibition of human recombinant MAO-A assessed as kynuramine oxidation to 4-hydr... | 24393810 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24393810 | 10.1016/j.ejmech.2013.11.035 | Rattus norvegicus | 3 |
| 24393810 | 10.1016/j.ejmech.2013.11.035 | Sodium-dependent noradrenaline transporter | 1 |
| 24393810 | 10.1016/j.ejmech.2013.11.035 | Sodium-dependent serotonin transporter | 1 |
| 24393810 | 10.1016/j.ejmech.2013.11.035 | Sodium-dependent dopamine transporter | 1 |
| 24393810 | 10.1016/j.ejmech.2013.11.035 | Histamine H1 receptor | 1 |
| 24393810 | 10.1016/j.ejmech.2013.11.035 | Adrenergic receptor alpha-2 | 1 |
| 24393810 | 10.1016/j.ejmech.2013.11.035 | Adrenergic receptor alpha-1 | 1 |
| 24393810 | 10.1016/j.ejmech.2013.11.035 | 5-hydroxytryptamine receptor 2A | 1 |
| 24393810 | 10.1016/j.ejmech.2013.11.035 | 5-hydroxytryptamine receptor 1A | 1 |
| 24393810 | 10.1016/j.ejmech.2013.11.035 | D(2) dopamine receptor | 1 |
| 24393810 | 10.1016/j.ejmech.2013.11.035 | Unchecked | 1 |
| 24393810 | 10.1016/j.ejmech.2013.11.035 | Amine oxidase [flavin-containing] B | 1 |
| 24393810 | 10.1016/j.ejmech.2013.11.035 | Amine oxidase [flavin-containing] A | 1 |
Data from ChEMBL 36 via Core Engine