Compound Detail
CHEMBL3094037
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Basic Information
| ChEMBL ID | CHEMBL3094037 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRPPQEKQBAAYCS-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
316.7
MW (Da)
3.52
ALogP
4
HBA
1
HBD
59.7
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2993 | IC50 | 8.28 | 8.28 | 5.2 | 2 |
| Amine oxidase [flavin-containing] A CHEMBL3358 | IC50 | 4.99 | 4.99 | 10232.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 5.248 | nM | 8.28 | Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as... | 24231308 |
| Amine oxidase [flavin-containing] B | IC50 | = | 5.248 | nM | 8.28 | Inhibition of Sprague-Dawley rat MAO-B in brain mitochondrial homogenate assesse... | 25462230 |
| Amine oxidase [flavin-containing] A | IC50 | = | 10232.93 | nM | 4.99 | Inhibition of Sprague-Dawley rat MAO-A using Kynuramine as substrate assessed as... | 24231308 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24231308 | 10.1016/j.ejmech.2013.09.034 | Amine oxidase [flavin-containing] B | 1 |
| 24231308 | 10.1016/j.ejmech.2013.09.034 | Amine oxidase [flavin-containing] A | 1 |
| 25462230 | 10.1016/j.ejmech.2014.10.029 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine