Compound Detail
CHEMBL138907
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Basic Information
| ChEMBL ID | CHEMBL138907 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMDYQOORAKWOMI-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
271.4
MW (Da)
4.34
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 7.41 | 7.41 | 39.0 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 6.95 | 6.95 | 112.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL3459 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 5.91 | 5.91 | 1225.0 | 1 |
| Adrenergic receptor beta CHEMBL2095166 | Ki | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 39.0 | nM | 7.41 | Inhibitory activity against 5-hydroxytryptamine 1A receptor of rat hippocampal t... | 2539480 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 112.0 | nM | 6.95 | Compound was tested for its agonist activity against human recombinant 5-hydroxy... | 9435911 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 1100.0 | nM | 5.96 | Inhibitory activity against 5-hydroxytryptamine 1B receptor of rat striatal memb... | 2539480 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 1225.0 | nM | 5.91 | Agonist activity to the human recombinant 5-hydroxytryptamine 1B receptor | 9435911 |
| Adrenergic receptor beta | Ki | = | 5000.0 | nM | 5.3 | Inhibitory activity against beta adrenergic receptor of rat frontal cortex homog... | 2539480 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2539480 | 10.1021/jm00124a021 | 5-hydroxytryptamine receptor 1A | 1 |
| 2539480 | 10.1021/jm00124a021 | 5-hydroxytryptamine receptor 1B | 1 |
| 2539480 | 10.1021/jm00124a021 | Adrenergic receptor beta | 1 |
| 9435911 | 10.1021/jm970507t | 5-hydroxytryptamine receptor 1B | 1 |
| 9435911 | 10.1021/jm970507t | 5-hydroxytryptamine receptor 1D | 1 |
Data from ChEMBL 36 via Core Engine