Compound Detail
CHEMBL191907
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Basic Information
| ChEMBL ID | CHEMBL191907 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWYMISKALGRNPG-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
483.0
MW (Da)
1.56
ALogP
10
HBA
1
HBD
92.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 7.68 | 7.68 | 21.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 7.34 | 7.34 | 46.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 7.25 | 7.25 | 56.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 7.03 | 7.03 | 94.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.03 | 7.03 | 93.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 | Ki | = | 21.0 | nM | 7.68 | Ability to bind to alpha-1 adrenergic receptor in vitro in cortex of the rat bra... | 15115407 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 46.0 | nM | 7.34 | Ability to bind to central serotonin 5-hydroxytryptamine 1A receptor in vitro in... | 15115407 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 56.0 | nM | 7.25 | Ability to bind to central serotonin 5-hydroxytryptamine 2A receptor in vitro in... | 15115407 |
| D(2) dopamine receptor | Ki | = | 94.0 | nM | 7.03 | Ability to bind to Dopamine receptor D2 in vitro in rat sriatal membranes using ... | 15115407 |
| Unchecked | Ki | = | 93.33 | nM | 7.03 | Binding affinity of compound towards dopamine receptor D2 was determined | 15808487 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15115407 | 10.1021/jm030946u | 5-hydroxytryptamine receptor 1A | 3 |
| 15115407 | 10.1021/jm030946u | 5-hydroxytryptamine receptor 2A | 2 |
| 15115407 | 10.1021/jm030946u | D(2) dopamine receptor | 1 |
| 15115407 | 10.1021/jm030946u | Adrenergic receptor alpha-1 | 1 |
| 15808487 | 10.1016/j.bmcl.2005.02.012 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine