Compound Detail
CHEMBL13735
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Basic Information
| ChEMBL ID | CHEMBL13735 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HESSOZXPIKFUEI-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
386.5
MW (Da)
1.58
ALogP
7
HBA
1
HBD
70.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL4892 | Ki | 9.74 | 9.74 | 0.2 | 1 |
| Alpha-1D adrenergic receptor CHEMBL326 | Ki | 9.64 | 9.64 | 0.2 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 9.51 | 9.51 | 0.3 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 9.46 | 9.46 | 0.3 | 1 |
| Alpha-1A adrenergic receptor CHEMBL319 | Ki | 9.28 | 9.28 | 0.5 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 8.91 | 8.91 | 1.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 0.181 | nM | 9.74 | Binding affinity towards bovine Alpha-1A adrenergic receptor | 11354357 |
| Alpha-1D adrenergic receptor | Ki | = | 0.229 | nM | 9.64 | Binding affinity towards rat Alpha-1D adrenergic receptor | 11354357 |
| Alpha-1D adrenergic receptor | Ki | = | 0.308 | nM | 9.51 | Binding affinity towards human Alpha-1D adrenergic receptor | 11354357 |
| Alpha-1A adrenergic receptor | Ki | = | 0.344 | nM | 9.46 | Binding affinity for human Alpha-1A adrenergic receptor | 11354357 |
| Alpha-1A adrenergic receptor | Ki | = | 0.523 | nM | 9.28 | Binding affinity towards rat Alpha-1A adrenergic receptor | 11354357 |
| Alpha-1B adrenergic receptor | Ki | = | 1.22 | nM | 8.91 | Binding affinity towards human Alpha-1B adrenergic receptor | 11354357 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2842504 | 10.1021/jm00117a019 | Rattus norvegicus | 4 |
| 11354357 | 10.1016/s0960-894x(01)00159-7 | Alpha-1A adrenergic receptor | 3 |
| 11354357 | 10.1016/s0960-894x(01)00159-7 | Alpha-1D adrenergic receptor | 2 |
| 11354357 | 10.1016/s0960-894x(01)00159-7 | Alpha-1B adrenergic receptor | 1 |
| 2842504 | 10.1021/jm00117a019 | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine