Compound Detail
CHEMBL445325
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Basic Information
| ChEMBL ID | CHEMBL445325 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPUVFWFLLOJNOU-OXJNMPFZSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
435.5
MW (Da)
3.08
ALogP
7
HBA
0
HBD
65.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 9.23
Ki 3 meas. best 9.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL319 | Ki | 9.57 | 9.57 | 0.3 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Kd | 9.23 | 9.23 | 0.6 | 1 |
| Alpha-1A adrenergic receptor CHEMBL319 | Kd | 8.97 | 8.97 | 1.1 | 1 |
| Canis familiaris CHEMBL373 | Kd | 8.3 | 8.3 | 5.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL326 | Ki | 8.11 | 8.11 | 7.8 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 7.82 | 7.82 | 15.3 | 1 |
| Alpha-1B adrenergic receptor CHEMBL315 | Kd | 7.07 | 7.07 | 85.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 0.27 | nM | 9.57 | Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland | 11384242 |
| Alpha-1A adrenergic receptor | Kd | = | 0.5888 | nM | 9.23 | In vitro antagonistic activity against alpha-1A receptor in dog prostate. | 11384242 |
| Alpha-1A adrenergic receptor | Kd | = | 1.072 | nM | 8.97 | In vitro antagonistic activity towards alpha-1A adrenergic receptor in rat vas d... | 11384242 |
| Canis familiaris | Kd | = | 5.012 | nM | 8.3 | In vivo antagonist dissociation constant in intaraurethral pressure model in dog... | 11384242 |
| Alpha-1D adrenergic receptor | Ki | = | 7.79 | nM | 8.11 | Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells | 11384242 |
| Alpha-1B adrenergic receptor | Ki | = | 15.3 | nM | 7.82 | Binding affinity to hamster alpha-1B adrenergic receptor | 11384242 |
| Alpha-1B adrenergic receptor | Kd | = | 85.11 | nM | 7.07 | In vitro antagonistic activity against alpha-1B receptor in rat spleen. | 11384242 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11384242 | 10.1021/jm000541z | Alpha-1A adrenergic receptor | 3 |
| 11384242 | 10.1021/jm000541z | Unchecked | 3 |
| 11384242 | 10.1021/jm000541z | Alpha-1B adrenergic receptor | 2 |
| 11384242 | 10.1021/jm000541z | Alpha-1D adrenergic receptor | 1 |
| 11384242 | 10.1021/jm000541z | Canis familiaris | 1 |
| 11384242 | 10.1021/jm000541z | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine