Compound Detail
CHEMBL541129
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Basic Information
| ChEMBL ID | CHEMBL541129 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBVIZALJZCCOHS-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1190579 |
| Active Moiety | CHEMBL1190579 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
343.5
MW (Da)
4.36
ALogP
2
HBA
1
HBD
22.3
PSA (Ų)
0.87
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1B adrenergic receptor CHEMBL315 | Ki | 9.2 | 9.2 | 0.6 | 1 |
| Alpha-1A adrenergic receptor CHEMBL319 | Ki | 7.68 | 7.68 | 21.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 7.66 | 7.66 | 22.0 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1B adrenergic receptor | Ki | = | 0.63 | nM | 9.2 | Displacement of [3H]prazosin from adrenergic alpha-1B receptor in rat liver memb... | 16723224 |
| Alpha-1A adrenergic receptor | Ki | = | 21.0 | nM | 7.68 | Displacement of [3H]prazosin from adrenergic alpha-1A receptor in rat submaxilla... | 16723224 |
| Alpha-1D adrenergic receptor | Ki | = | 22.0 | nM | 7.66 | Binding affinity to human adrenergic Alpha-1D receptor | 16723224 |
| Adrenergic receptor alpha-2 | Ki | = | 140.0 | nM | 6.85 | Binding affinity to rat adrenergic alpha2 receptor | 16723224 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16723224 | 10.1016/j.bmcl.2006.05.002 | Adrenergic receptor beta | 1 |
| 16723224 | 10.1016/j.bmcl.2006.05.002 | Adrenergic receptor alpha-2 | 1 |
| 16723224 | 10.1016/j.bmcl.2006.05.002 | Alpha-1D adrenergic receptor | 1 |
| 16723224 | 10.1016/j.bmcl.2006.05.002 | Alpha adrenergic receptor 1A and 1B | 1 |
| 16723224 | 10.1016/j.bmcl.2006.05.002 | Alpha-1B adrenergic receptor | 1 |
| 16723224 | 10.1016/j.bmcl.2006.05.002 | Alpha-1A adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine