Compound Detail
CHEMBL3765231
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Basic Information
| ChEMBL ID | CHEMBL3765231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBRJQKKQLVXGLT-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
328.4
MW (Da)
1.77
ALogP
4
HBA
1
HBD
48.5
PSA (Ų)
0.91
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.34
IC50 1 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 10.34 | 10.34 | 0.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 6.26 | 6.26 | 549.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 6.04 | 6.04 | 918.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | IC50 | 5.01 | 5.01 | 9830.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | Ki | = | 0.046 | nM | 10.34 | Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain c... | 26820556 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 549.0 | nM | 6.26 | Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain co... | 26820556 |
| Adrenergic receptor alpha-1 | Ki | = | 918.0 | nM | 6.04 | Displacement of [3H]prazosin from alpha1 adrenergic receptor in rat brain cortex... | 26820556 |
| 5-hydroxytryptamine receptor 2A | IC50 | = | 9830.0 | nM | 5.01 | 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