Compound Detail
CHEMBL5177167
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Basic Information
| ChEMBL ID | CHEMBL5177167 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNMTWAQBOIRBAE-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
387.5
MW (Da)
4.21
ALogP
5
HBA
1
HBD
50.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.6
Ki 1 meas. best 5.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 5.87 | 5.87 | 1338.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 2.5 | nM | 8.6 | Inhibition of human recombinant MAO-B using p-tyramine as substrate preincubated... | 35397400 |
| 5-hydroxytryptamine receptor 6 | Ki | = | 1338.0 | nM | 5.87 | Displacement of [3H]-LSD from human 5-HT6R stably expressed in HEK293 cells by r... | 35397400 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35397400 | 10.1016/j.ejmech.2022.114329 | 5-hydroxytryptamine receptor 6 | 1 |
| 35397400 | 10.1016/j.ejmech.2022.114329 | Amine oxidase [flavin-containing] B | 1 |
| 35397400 | 10.1016/j.ejmech.2022.114329 | Amine oxidase [flavin-containing] A | 1 |
Data from ChEMBL 36 via Core Engine