Compound Detail
CHEMBL50115
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Basic Information
| ChEMBL ID | CHEMBL50115 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QMNXJNURJISYMS-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
177.2
MW (Da)
1.82
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.23
Kd 1 meas. best 5.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2B CHEMBL323 | Kd | 5.32 | 5.32 | 4786.3 | 1 |
| Neuronal acetylcholine receptor CHEMBL2094110 | Ki | 5.23 | 5.23 | 5900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2B | Kd | = | 4786.3 | nM | 5.32 | The binding affinity to 5-hydroxytryptamine 2B receptor of rat fundus | 7086824 |
| Neuronal acetylcholine receptor | Ki | = | 5900.0 | nM | 5.23 | Evaluated for its binding affinity towards Nicotinic acetylcholine receptor in r... | 10479304 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8510099 | 10.1021/jm00064a004 | Amine oxidase [flavin-containing] B | 2 |
| 7086824 | 10.1021/jm00343a013 | 5-hydroxytryptamine receptor 2B | 1 |
| 10479304 | 10.1021/jm990286m | Neuronal acetylcholine receptor | 1 |
| 7902869 | 10.1021/jm00076a021 | Sigma non-opioid intracellular receptor 1 | 1 |
| 7902869 | 10.1021/jm00076a021 | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine