Compound Detail
CHEMBL5220045
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Basic Information
| ChEMBL ID | CHEMBL5220045 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IIEIYNASHHWCHJ-HAVVHWLPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
447.6
MW (Da)
3.51
ALogP
6
HBA
0
HBD
53.1
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 6.86 | 6.86 | 137.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.24 | 5.24 | 5730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A | IC50 | = | 137.0 | nM | 6.86 | Inhibition of human MAO-A | 36162779 |
| Amine oxidase [flavin-containing] B | IC50 | = | 5730.0 | nM | 5.24 | Inhibition of recombinant human MAO-B | 36162779 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36162779 | 10.1016/j.bmcl.2022.128994 | Unchecked | 1 |
| 36162779 | 10.1016/j.bmcl.2022.128994 | Amine oxidase [flavin-containing] B | 1 |
| 36162779 | 10.1016/j.bmcl.2022.128994 | Amine oxidase [flavin-containing] A | 1 |
Data from ChEMBL 36 via Core Engine