Compound Detail
CHEMBL5434514
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Br.CCOC(=O)C(C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1)[n+]1ccc2ccccc2c1
Basic Information
| ChEMBL ID | CHEMBL5434514 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HAVHQXBGNATEQB-PNAHYYPNSA-O |
| Parent Compound | CHEMBL3559148 |
| Active Moiety | CHEMBL3559148 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
407.4
MW (Da)
2.29
ALogP
6
HBA
1
HBD
114.8
PSA (Ų)
0.16
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 20.0 | nM | 7.7 | Inhibition of recombinant human MAO-B using kynuramine as substrate incubated fo... | 36037788 |
| Amine oxidase [flavin-containing] A | IC50 | = | 47.0 | nM | 7.33 | Inhibition of recombinant human MAO-A using kynuramine as substrate incubated fo... | 36037788 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36037788 | 10.1016/j.ejmech.2022.114655 | Amine oxidase [flavin-containing] A | 1 |
| 36037788 | 10.1016/j.ejmech.2022.114655 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine