Compound Detail
CHEMBL5633662
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Basic Information
| ChEMBL ID | CHEMBL5633662 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEFISWLTINOYMK-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
399.4
MW (Da)
3.37
ALogP
7
HBA
1
HBD
71.2
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.99
IC50 1 meas. best 5.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 6.99 | 6.99 | 103.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 6.75 | 6.75 | 178.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.44 | 6.44 | 362.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.27 | 5.27 | 5370.0 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 5.22 | 5.22 | 6043.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 | Ki | = | 103.0 | nM | 6.99 | Binding affinity to human 5HT6 receptor expressed in HEK293 cells assessed as in... | 37567058 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 178.0 | nM | 6.75 | Binding affinity to human 5HT2A receptor expressed in CHO-K1 cells assessed as i... | 37567058 |
| D(2) dopamine receptor | Ki | = | 362.0 | nM | 6.44 | Binding affinity to human dopamine 2 receptor expressed in HEK293 cells assessed... | 37567058 |
| Acetylcholinesterase | IC50 | = | 5370.0 | nM | 5.27 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... | 37567058 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 6043.0 | nM | 5.22 | Binding affinity to human 5HT7 receptor expressed in HEK293 cells assessed as in... | 37567058 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37567058 | 10.1016/j.ejmech.2023.115695 | Acetylcholinesterase | 2 |
| 37567058 | 10.1016/j.ejmech.2023.115695 | Cholinesterase | 1 |
| 37567058 | 10.1016/j.ejmech.2023.115695 | 5-hydroxytryptamine receptor 6 | 1 |
| 37567058 | 10.1016/j.ejmech.2023.115695 | 5-hydroxytryptamine receptor 2A | 1 |
| 37567058 | 10.1016/j.ejmech.2023.115695 | 5-hydroxytryptamine receptor 7 | 1 |
| 37567058 | 10.1016/j.ejmech.2023.115695 | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine