Compound Detail
CHEMBL5598412
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Basic Information
| ChEMBL ID | CHEMBL5598412 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HHDLYQSPNWJWAU-VKAVYKQESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
326.4
MW (Da)
4.72
ALogP
3
HBA
0
HBD
35.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.14 | 5.14 | 7265.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.03 | 5.03 | 9291.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 7265.0 | nM | 5.14 | Inhibition of human MAO-B using p-tyramine as substrate incubated for 30 mins by... | 39149109 |
| Acetylcholinesterase | IC50 | = | 9291.0 | nM | 5.03 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incu... | 39149109 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39149109 | 10.1039/d4md00277f | Acetylcholinesterase | 8 |
| 39149109 | 10.1039/d4md00277f | Amine oxidase [flavin-containing] B | 6 |
| 39149109 | 10.1039/d4md00277f | SH-SY5Y | 6 |
| 39149109 | 10.1039/d4md00277f | Amyloid-beta precursor protein | 2 |
| 39149109 | 10.1039/d4md00277f | Amine oxidase [flavin-containing] A | 1 |
| 39149109 | 10.1039/d4md00277f | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine