Compound Detail
CHEMBL2018561
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Basic Information
| ChEMBL ID | CHEMBL2018561 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPTGDQHLMKVBQQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
236.3
MW (Da)
2.30
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2993 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL3358 | IC50 | 5.5 | 5.5 | 3170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of MAO-B in Sprague-Dawley rat brain homogenate using kynuramine as s... | 22475561 |
| Amine oxidase [flavin-containing] A | IC50 | = | 3170.0 | nM | 5.5 | Inhibition of MAO-A in Sprague-Dawley rat brain homogenate using kynuramine as s... | 22475561 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22475561 | 10.1016/j.bmcl.2012.02.090 | Amine oxidase [flavin-containing] A | 1 |
| 22475561 | 10.1016/j.bmcl.2012.02.090 | Amine oxidase [flavin-containing] B | 1 |
| 22475561 | 10.1016/j.bmcl.2012.02.090 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine