Compound Detail
CHEMBL57546
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Basic Information
| ChEMBL ID | CHEMBL57546 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSLMGFFVMWWPSA-UHFFFAOYSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
373.5
MW (Da)
2.66
ALogP
4
HBA
0
HBD
43.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 7.85 | 7.85 | 14.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL326 | Ki | 7.62 | 7.62 | 24.1 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.27 | 7.045 | 54.0 | 2 |
| D(3) dopamine receptor CHEMBL3138 | Ki | 7.04 | 7.04 | 91.0 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.59 | 6.59 | 255.0 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 6.21 | 6.21 | 620.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.66 | 5.66 | 2200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1D adrenergic receptor | Ki | = | 14.0 | nM | 7.85 | Binding affinity for human Alpha-1D adrenergic receptor | 15828846 |
| Alpha-1D adrenergic receptor | Ki | = | 24.06 | nM | 7.62 | Binding affinity to the adrenergic receptor alpha-1D of rat aorta | 15055991 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 54.0 | nM | 7.27 | Binding affinity for human 5-hydroxytryptamine 1A receptor | 15828846 |
| D(3) dopamine receptor | Ki | = | 91.0 | nM | 7.04 | Binding affinity for rat Dopamine receptor D3 | 15828846 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 153.0 | nM | 6.82 | Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H... | 15055991 |
| Alpha-1B adrenergic receptor | Ki | = | 255.0 | nM | 6.59 | Binding affinity for human Alpha-1B adrenergic receptor | 15828846 |
| Alpha-1A adrenergic receptor | Ki | = | 620.0 | nM | 6.21 | Binding affinity for human Alpha-1A adrenergic receptor | 15828846 |
| D(2) dopamine receptor | Ki | = | 2200.0 | nM | 5.66 | Binding affinity for human Dopamine receptor D2 | 15828846 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15055991 | 10.1021/jm030944+ | Alpha-1A adrenergic receptor | 1 |
| 15055991 | 10.1021/jm030944+ | Alpha-1B adrenergic receptor | 1 |
| 15055991 | 10.1021/jm030944+ | Alpha-1D adrenergic receptor | 1 |
| 15055991 | 10.1021/jm030944+ | 5-hydroxytryptamine receptor 1A | 1 |
| 15828846 | 10.1021/jm0491391 | Alpha-1D adrenergic receptor | 1 |
| 15828846 | 10.1021/jm0491391 | Alpha-1B adrenergic receptor | 1 |
| 15828846 | 10.1021/jm0491391 | Alpha-1A adrenergic receptor | 1 |
| 15828846 | 10.1021/jm0491391 | 5-hydroxytryptamine receptor 1A | 1 |
| 15828846 | 10.1021/jm0491391 | D(2) dopamine receptor | 1 |
| 15828846 | 10.1021/jm0491391 | D(3) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine