Compound Detail
CHEMBL3765471
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Basic Information
| ChEMBL ID | CHEMBL3765471 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BDGWDVARUQVWDY-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3765890 |
| Active Moiety | CHEMBL3765890 |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
436.5
MW (Da)
3.50
ALogP
4
HBA
1
HBD
48.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.0
IC50 1 meas. best 4.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL324 | Ki | 7.54 | 7.54 | 28.7 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 5.78 | 5.78 | 1680.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | IC50 | 4.99 | 4.99 | 10300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 10.0 | nM | 8.0 | Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain co... | 26820556 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 28.7 | nM | 7.54 | Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain ... | 26820556 |
| D(2) dopamine receptor | Ki | = | 1680.0 | nM | 5.78 | Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum incubate... | 26820556 |
| 5-hydroxytryptamine receptor 2A | IC50 | = | 10300.0 | nM | 4.99 | Antagonist activity at 5HT2A receptor in Sprague-Dawley rat ileum assessed as in... | 26820556 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26820556 | 10.1016/j.ejmech.2016.01.021 | 5-hydroxytryptamine receptor 2A | 3 |
| 26820556 | 10.1016/j.ejmech.2016.01.021 | 5-hydroxytryptamine receptor 1A | 1 |
| 26820556 | 10.1016/j.ejmech.2016.01.021 | 5-hydroxytryptamine receptor 2C | 1 |
| 26820556 | 10.1016/j.ejmech.2016.01.021 | Adrenergic receptor alpha-1 | 1 |
| 26820556 | 10.1016/j.ejmech.2016.01.021 | Adrenergic receptor alpha-2 | 1 |
| 26820556 | 10.1016/j.ejmech.2016.01.021 | D(1A) dopamine receptor | 1 |
| 26820556 | 10.1016/j.ejmech.2016.01.021 | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine