Compound Detail
CHEMBL434512
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Basic Information
| ChEMBL ID | CHEMBL434512 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DYGXCHMXCOSULO-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
410.6
MW (Da)
3.64
ALogP
4
HBA
1
HBD
51.8
PSA (Ų)
0.76
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL339 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 8.28 | 8.28 | 5.2 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 8.27 | 8.27 | 5.4 | 1 |
| Serotonin 1 (5-HT1) receptor CHEMBL2095159 | Ki | 7.48 | 7.48 | 33.1 | 1 |
| Serotonin 2 (5-HT2) receptor CHEMBL2093870 | Ki | 7.26 | 7.26 | 55.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 1.6 | nM | 8.8 | Binding affinity towards dopamine receptor D2 by displacing [3H]spiperone radiol... | 1346653 |
| Adrenergic receptor alpha-1 | Ki | = | 5.2 | nM | 8.28 | The compound was tested for its binding affinity towards Alpha-1 adrenergic rece... | 1346653 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 5.4 | nM | 8.27 | Binding affinity towards 5-hydroxytryptamine 1A receptor by displacing [3H]WB-41... | 1346653 |
| Serotonin 1 (5-HT1) receptor | Ki | = | 33.1 | nM | 7.48 | The compound was tested for its binding affinity towards 5-hydroxytryptamine 1 r... | 1346653 |
| Serotonin 2 (5-HT2) receptor | Ki | = | 55.3 | nM | 7.26 | The compound was tested for its binding affinity towards 5-hydroxytryptamine 2 r... | 1346653 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1346653 | 10.1021/jm00081a018 | Rattus norvegicus | 2 |
| 1346653 | 10.1021/jm00081a018 | D(2) dopamine receptor | 1 |
| 1346653 | 10.1021/jm00081a018 | Serotonin 1 (5-HT1) receptor | 1 |
| 1346653 | 10.1021/jm00081a018 | 5-hydroxytryptamine receptor 1A | 1 |
| 1346653 | 10.1021/jm00081a018 | Serotonin 2 (5-HT2) receptor | 1 |
| 1346653 | 10.1021/jm00081a018 | Adrenergic receptor alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine