Compound Detail
CHEMBL116940
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Basic Information
| ChEMBL ID | CHEMBL116940 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCSPMJGZGOTGPU-ZETCQYMHSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
296.2
MW (Da)
3.19
ALogP
3
HBA
1
HBD
48.4
PSA (Ų)
0.93
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.96
EC50 1 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C CHEMBL324 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 8.59 | 8.59 | 2.6 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 6.98 | 6.98 | 105.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | EC50 | 6.92 | 6.92 | 120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C | Ki | = | 1.1 | nM | 8.96 | In vitro binding to 5-hydroxytryptamine 2C receptor using [125 I]-DOI | 12877591 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 2.6 | nM | 8.59 | In vitro binding to 5-hydroxytryptamine 2A receptor using [125 I]-DOI | 12877591 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 105.0 | nM | 6.98 | Tested in vitro for its ability to bind to 5-hydroxytryptamine 1A receptor using... | 12877591 |
| 5-hydroxytryptamine receptor 2A | EC50 | = | 120.0 | nM | 6.92 | Tested for its ability to activate phospholipase C by quantification of IP3 at c... | 12877591 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12877591 | 10.1021/jm030064v | Rattus norvegicus | 3 |
| 12877591 | 10.1021/jm030064v | 5-hydroxytryptamine receptor 2A | 2 |
| 12877591 | 10.1021/jm030064v | 5-hydroxytryptamine receptor 2C | 1 |
| 12877591 | 10.1021/jm030064v | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine