Compound Detail
CHEMBL133451
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Basic Information
| ChEMBL ID | CHEMBL133451 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQFCXJDXHCDLHX-NSHDSACASA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
309.4
MW (Da)
1.19
ALogP
5
HBA
3
HBD
90.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.02
EC50 2 meas. best 4.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL319 | Ki | 6.02 | 6.02 | 955.0 | 1 |
| Alpha-1A adrenergic receptor CHEMBL4892 | Ki | 5.84 | 5.84 | 1445.4 | 1 |
| Alpha-1D adrenergic receptor CHEMBL326 | Ki | 5.53 | 5.53 | 2951.2 | 1 |
| Alpha-1B adrenergic receptor CHEMBL3122 | Ki | 4.76 | 4.76 | 17378.0 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | EC50 | 4.61 | 4.61 | 24547.1 | 1 |
| Alpha-1A adrenergic receptor CHEMBL319 | EC50 | 4.51 | 4.51 | 30903.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 954.99 | nM | 6.02 | Binding affinity towards Alpha-1A adrenergic receptor in rat submaxillary glands | 8831777 |
| Alpha-1A adrenergic receptor | Ki | = | 1445.44 | nM | 5.84 | Binding affinity towards bovine clonal Alpha-1A adrenergic receptor | 8831777 |
| Alpha-1D adrenergic receptor | Ki | = | 2951.21 | nM | 5.53 | Binding affinity towards rat clonal Alpha-1D adrenergic receptor | 8831777 |
| Alpha-1B adrenergic receptor | Ki | = | 17378.01 | nM | 4.76 | Binding affinity towards hamster clonal Alpha-1B adrenergic receptor | 8831777 |
| Alpha-1A adrenergic receptor | EC50 | = | 24547.09 | nM | 4.61 | In vitro agonist potency towards Alpha-1A adrenergic receptor in canine prostate | 8831777 |
| Alpha-1A adrenergic receptor | EC50 | = | 30902.95 | nM | 4.51 | In vitro agonist potency towards Alpha-1A adrenergic receptor in rat vas deferen... | 8831777 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8831777 | 10.1021/jm960354u | Alpha-1A adrenergic receptor | 6 |
| 8831777 | 10.1021/jm960354u | Alpha-1B adrenergic receptor | 3 |
| 8831777 | 10.1021/jm960354u | Alpha-1D adrenergic receptor | 3 |
| 8831777 | 10.1021/jm960354u | Adrenergic receptors; alpha-1 A & B | 1 |
| 8831777 | 10.1021/jm960354u | Alpha adrenergic receptor (1a and 1d) | 1 |
Data from ChEMBL 36 via Core Engine