Compound Detail
CHEMBL13754
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Basic Information
| ChEMBL ID | CHEMBL13754 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTWNRUIQFUUTJU-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
3.56
ALogP
7
HBA
1
HBD
70.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1D adrenergic receptor CHEMBL326 | Ki | 9.6 | 9.6 | 0.3 | 1 |
| Alpha-1A adrenergic receptor CHEMBL4892 | Ki | 9.42 | 9.42 | 0.4 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 9.33 | 9.33 | 0.5 | 1 |
| Alpha-1A adrenergic receptor CHEMBL319 | Ki | 8.71 | 8.71 | 2.0 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 8.58 | 8.58 | 2.6 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 8.43 | 8.43 | 3.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1D adrenergic receptor | Ki | = | 0.251 | nM | 9.6 | Binding affinity towards rat Alpha-1D adrenergic receptor | 11354357 |
| Alpha-1A adrenergic receptor | Ki | = | 0.377 | nM | 9.42 | Binding affinity towards bovine Alpha-1A adrenergic receptor | 11354357 |
| Alpha-1D adrenergic receptor | Ki | = | 0.466 | nM | 9.33 | Binding affinity towards human Alpha-1D adrenergic receptor | 11354357 |
| Alpha-1A adrenergic receptor | Ki | = | 1.97 | nM | 8.71 | Binding affinity towards rat Alpha-1A adrenergic receptor | 11354357 |
| Alpha-1A adrenergic receptor | Ki | = | 2.63 | nM | 8.58 | Binding affinity for human Alpha-1A adrenergic receptor | 11354357 |
| Alpha-1B adrenergic receptor | Ki | = | 3.7 | nM | 8.43 | Binding affinity towards human Alpha-1B adrenergic receptor | 11354357 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine