Compound Detail
CHEMBL3707394
SEMBRAGILINE 🧪 Phase II
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🧪 Phase II
Basic Information
| ChEMBL ID | CHEMBL3707394 |
| Name | SEMBRAGILINE |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | VMAVCCUQTALHOB-INIZCTEOSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
4
Known Names
Molecular Properties
342.4
MW (Da)
2.65
ALogP
3
HBA
1
HBD
58.6
PSA (Ų)
0.91
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Activity Summary
IC50 5 meas. best 8.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 8.23 | 8.015 | 5.9 | 2 |
| Amine oxidase [flavin-containing] B CHEMBL2993 | IC50 | 7.83 | 7.83 | 14.7 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.41 | 5.41 | 3852.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL3358 | IC50 | 5.11 | 5.11 | 7700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 5.9 | nM | 8.23 | Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5... | 30522087 |
| Amine oxidase [flavin-containing] B | IC50 | = | 14.7 | nM | 7.83 | Inhibition of Sprague-Dawley rat liver MAO-B using p-tyramine as substrate prein... | 30522087 |
| Amine oxidase [flavin-containing] B | IC50 | = | 16.0 | nM | 7.8 | Inhibition of recombinant human MAO-B using benzylamine as substrate preincubate... | 29198609 |
| Amine oxidase [flavin-containing] A | IC50 | = | 3852.0 | nM | 5.41 | Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI-TN-5... | 30522087 |
| Amine oxidase [flavin-containing] A | IC50 | = | 7700.0 | nM | 5.11 | Inhibition of Sprague-Dawley rat liver MAO-A using p-tyramine as substrate prein... | 30522087 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30522087 | 10.1016/j.ejmech.2018.11.009 | Amine oxidase [flavin-containing] A | 2 |
| 30522087 | 10.1016/j.ejmech.2018.11.009 | Amine oxidase [flavin-containing] B | 2 |
| 29198609 | 10.1016/j.bmc.2017.11.036 | Amine oxidase [flavin-containing] B | 1 |
| 29198609 | 10.1016/j.bmc.2017.11.036 | Unchecked | 1 |
| 30522087 | 10.1016/j.ejmech.2018.11.009 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine