Compound Detail
CHEMBL299454
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Basic Information
| ChEMBL ID | CHEMBL299454 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYHQOSOPNSLUAD-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
375.9
MW (Da)
3.64
ALogP
3
HBA
0
HBD
26.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1D adrenergic receptor CHEMBL326 | Ki | 9.27 | 9.27 | 0.5 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.97 | 8.97 | 1.1 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 7.44 | 7.44 | 35.9 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 7.16 | 7.155 | 70.0 | 2 |
| Alpha-1A adrenergic receptor CHEMBL319 | Ki | 7.06 | 7.06 | 87.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1D adrenergic receptor | Ki | = | 0.54 | nM | 9.27 | Binding affinity to the adrenergic receptor alpha-1D of rat aorta | 15055991 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 1.06 | nM | 8.97 | Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H... | 15055991 |
| Alpha-1B adrenergic receptor | Ki | = | 35.94 | nM | 7.44 | Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spl... | 15055991 |
| Alpha-1A adrenergic receptor | Ki | = | 70.04 | nM | 7.16 | Binding affinity to adrenergic alpha1A receptor (unknown origin) | - |
| Alpha-1A adrenergic receptor | Ki | = | 70.79 | nM | 7.15 | Binding affinity to adrenergic alpha1A receptor (unknown origin) | - |
| Alpha-1A adrenergic receptor | Ki | = | 87.55 | nM | 7.06 | In vitro binding affinity towards alpha-1A adrenergic receptor through displacem... | 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