Compound Detail
CHEMBL239507
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Basic Information
| ChEMBL ID | CHEMBL239507 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMGUSOLCNQVZCT-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
329.8
MW (Da)
3.74
ALogP
4
HBA
1
HBD
51.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.89
Ki 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2993 | IC50 | 7.89 | 7.89 | 12.9 | 2 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL3358 | IC50 | 5.23 | 5.23 | 5888.4 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | Ki | 4.8 | 4.8 | 15700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 12.88 | nM | 7.89 | Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as... | 24231308 |
| Amine oxidase [flavin-containing] B | IC50 | = | 12.88 | nM | 7.89 | Inhibition of Sprague-Dawley rat MAO-B in brain mitochondrial homogenate assesse... | 25462230 |
| Amine oxidase [flavin-containing] B | Ki | = | 100.0 | nM | 7.0 | Inhibition of human recombinant MAOB expressed in Pichia pastoris | 17915852 |
| Amine oxidase [flavin-containing] A | IC50 | = | 5888.44 | nM | 5.23 | Inhibition of Sprague-Dawley rat MAO-A using Kynuramine as substrate assessed as... | 24231308 |
| Amine oxidase [flavin-containing] A | Ki | = | 15700.0 | nM | 4.8 | 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