Compound Detail
CHEMBL4209138
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Basic Information
| ChEMBL ID | CHEMBL4209138 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBJPOHDQQVIBLT-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
378.4
MW (Da)
2.65
ALogP
4
HBA
1
HBD
48.5
PSA (Ų)
0.87
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.31
EC50 1 meas. best 6.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 7.31 | 7.31 | 48.5 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL324 | Ki | 6.85 | 6.85 | 140.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | EC50 | 6.79 | 6.79 | 161.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 5.88 | 5.88 | 1320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | Ki | = | 48.5 | nM | 7.31 | Displacement of [3H]ketanserin from serotonin 5-HT2A receptor in Sprague-Dawley ... | 28943244 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 140.0 | nM | 6.85 | Displacement of [3H]mesulergine from serotonin 5-HT2C receptor in Sprague-Dawley... | 28943244 |
| 5-hydroxytryptamine receptor 2A | EC50 | = | 161.0 | nM | 6.79 | Antagonist activity at 5-HT2A receptor in Sprague-Dawley rat ielum assessed as r... | 28943244 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 1320.0 | nM | 5.88 | Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley ... | 28943244 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28943244 | 10.1016/j.bmc.2017.09.018 | 5-hydroxytryptamine receptor 2A | 4 |
| 28943244 | 10.1016/j.bmc.2017.09.018 | 5-hydroxytryptamine receptor 1A | 1 |
| 28943244 | 10.1016/j.bmc.2017.09.018 | 5-hydroxytryptamine receptor 2C | 1 |
Data from ChEMBL 36 via Core Engine