Compound Detail
CHEMBL37212
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C[N+](C)(CCOc1ccccc1)CC1COC(c2ccccc2)(c2ccccc2)O1.O=C([O-])C(=O)O
Basic Information
| ChEMBL ID | CHEMBL37212 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCVUOUODFRTVDL-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1178679 |
| Active Moiety | CHEMBL1178679 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
404.5
MW (Da)
4.46
ALogP
3
HBA
0
HBD
27.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 7.69 | 7.69 | 20.4 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 7.47 | 7.47 | 33.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1B adrenergic receptor | Ki | = | 20.42 | nM | 7.69 | Affinity constant towards human recombinant Alpha-1B adrenergic receptor using [... | 12672251 |
| Alpha-1A adrenergic receptor | Ki | = | 33.88 | nM | 7.47 | Affinity constant towards human recombinant Alpha-1A adrenergic receptor using [... | 12672251 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12672251 | 10.1021/jm021078o | Alpha-1A adrenergic receptor | 2 |
| 12672251 | 10.1021/jm021078o | Alpha-1B adrenergic receptor | 2 |
| 12672251 | 10.1021/jm021078o | Alpha-1D adrenergic receptor | 2 |
| 12672251 | 10.1021/jm021078o | Unchecked | 2 |
| 12672251 | 10.1021/jm021078o | Alpha adrenergic receptor 1A and 1D | 1 |
| 12672251 | 10.1021/jm021078o | Alpha adrenergic receptor 1A and 1B | 1 |
| 12672251 | 10.1021/jm021078o | Alpha adrenergic receptor (1a and 1d) | 1 |
| 12672251 | 10.1021/jm021078o | Adrenergic receptors; alpha-1 A & B | 1 |
Data from ChEMBL 36 via Core Engine