Compound Detail
CHEMBL239508
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Basic Information
| ChEMBL ID | CHEMBL239508 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZOCADHRNWNJARU-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
314.7
MW (Da)
3.84
ALogP
4
HBA
0
HBD
56.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.28
Ki 2 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2993 | IC50 | 7.28 | 7.28 | 52.5 | 2 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | Ki | 6.4 | 6.4 | 400.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | Ki | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 52.48 | nM | 7.28 | Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as... | 24231308 |
| Amine oxidase [flavin-containing] B | IC50 | = | 52.48 | nM | 7.28 | Inhibition of Sprague-Dawley rat MAO-B in brain mitochondrial homogenate assesse... | 25462230 |
| Amine oxidase [flavin-containing] B | Ki | = | 400.0 | nM | 6.4 | Inhibition of human recombinant MAOB expressed in Pichia pastoris | 17915852 |
| Amine oxidase [flavin-containing] A | Ki | = | 11000.0 | nM | 4.96 | Inhibition of human recombinant MAOA expressed in Pichia pastoris | 17915852 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17915852 | 10.1021/jm070677y | Amine oxidase [flavin-containing] A | 1 |
| 17915852 | 10.1021/jm070677y | Amine oxidase [flavin-containing] B | 1 |
| 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