Compound Detail
CHEMBL5631694
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Basic Information
| ChEMBL ID | CHEMBL5631694 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CHDMODINJRXNKV-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
399.4
MW (Da)
3.41
ALogP
7
HBA
2
HBD
80.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.94
EC50 1 meas. best 6.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 6.94 | 6.94 | 115.0 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 6.73 | 6.73 | 187.0 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | EC50 | 6.45 | 6.45 | 354.8 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 5.48 | 5.48 | 3317.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | Ki | = | 115.0 | nM | 6.94 | Binding affinity to human 5HT2A receptor expressed in CHO-K1 cells assessed as i... | 37567058 |
| 5-hydroxytryptamine receptor 6 | Ki | = | 187.0 | nM | 6.73 | Binding affinity to human 5HT6 receptor expressed in HEK293 cells assessed as in... | 37567058 |
| 5-hydroxytryptamine receptor 6 | EC50 | = | 354.81 | nM | 6.45 | Agonist activity at human 5HT6 receptor expressed in human 1321N1 cells incubate... | 37567058 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 3317.0 | nM | 5.48 | 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 | 5-hydroxytryptamine receptor 6 | 4 |
| 37567058 | 10.1016/j.ejmech.2023.115695 | ADMET | 3 |
| 37567058 | 10.1016/j.ejmech.2023.115695 | Acetylcholinesterase | 1 |
| 37567058 | 10.1016/j.ejmech.2023.115695 | Cholinesterase | 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 |
Data from ChEMBL 36 via Core Engine