Compound Detail
CHEMBL4276681
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Basic Information
| ChEMBL ID | CHEMBL4276681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNRHBZXLFAHYIW-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
417.6
MW (Da)
3.53
ALogP
4
HBA
0
HBD
43.9
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 7.07 | 7.07 | 84.6 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 6.76 | 6.76 | 174.9 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 6.72 | 6.72 | 188.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 84.6 | nM | 7.07 | Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in rat brain corte... | 30383372 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 174.9 | nM | 6.76 | Displacement of [3H]-ketanserine from serotonin 5-HT2A receptor in rat brain cor... | 30383372 |
| D(2) dopamine receptor | Ki | = | 188.8 | nM | 6.72 | Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum homogen... | 30383372 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30383372 | 10.1021/acs.jmedchem.8b01096 | D(2) dopamine receptor | 1 |
| 30383372 | 10.1021/acs.jmedchem.8b01096 | 5-hydroxytryptamine receptor 1A | 1 |
| 30383372 | 10.1021/acs.jmedchem.8b01096 | 5-hydroxytryptamine receptor 2A | 1 |
Data from ChEMBL 36 via Core Engine