Compound Detail
CHEMBL431354
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Basic Information
| ChEMBL ID | CHEMBL431354 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBWGJAYPUVCZHV-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
383.5
MW (Da)
3.13
ALogP
4
HBA
0
HBD
43.9
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1D adrenergic receptor CHEMBL326 | Ki | 7.99 | 7.99 | 10.1 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 7.02 | 7.02 | 95.4 | 2 |
| Alpha-1A adrenergic receptor CHEMBL319 | Ki | 6.92 | 6.92 | 119.3 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.77 | 6.77 | 168.3 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 6.56 | 6.56 | 275.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1D adrenergic receptor | Ki | = | 10.14 | nM | 7.99 | Binding affinity to the adrenergic receptor alpha-1D of rat aorta | 15055991 |
| Alpha-1A adrenergic receptor | Ki | = | 95.5 | nM | 7.02 | Binding affinity to adrenergic alpha1A receptor (unknown origin) | - |
| Alpha-1A adrenergic receptor | Ki | = | 95.42 | nM | 7.02 | Binding affinity to adrenergic alpha1A receptor (unknown origin) | - |
| Alpha-1A adrenergic receptor | Ki | = | 119.28 | nM | 6.92 | In vitro binding affinity towards alpha-1A adrenergic receptor through displacem... | 15055991 |
| Alpha-1B adrenergic receptor | Ki | = | 168.28 | nM | 6.77 | Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spl... | 15055991 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 275.44 | nM | 6.56 | Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H... | 15055991 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-010-9379-1 | Alpha-1A adrenergic receptor | 2 |
| 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 |
Data from ChEMBL 36 via Core Engine