Compound Detail
CHEMBL90746
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Basic Information
| ChEMBL ID | CHEMBL90746 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GUKVULLJWDLSGZ-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
443.6
MW (Da)
4.07
ALogP
5
HBA
1
HBD
51.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 8.9
Ki 2 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL3637 | Kd | 8.9 | 8.9 | 1.3 | 1 |
| Alpha-1D adrenergic receptor CHEMBL326 | Kd | 7.2 | 7.2 | 63.1 | 1 |
| Alpha-2B adrenergic receptor CHEMBL266 | Ki | 7.1 | 7.1 | 79.4 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.9 | 6.9 | 125.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Kd | = | 1.259 | nM | 8.9 | Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit blad... | 9276013 |
| Alpha-1D adrenergic receptor | Kd | = | 63.1 | nM | 7.2 | Antagonistic activity against rat aorta for affinity estimates representative of... | 9276013 |
| Alpha-2B adrenergic receptor | Ki | = | 79.43 | nM | 7.1 | The compound's binding affinity against Alpha-2B adrenergic receptor from rat ki... | 9276013 |
| D(2) dopamine receptor | Ki | = | 125.89 | nM | 6.9 | The compound's binding affinity against Dopamine receptor D2 | 9276013 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9276013 | 10.1021/jm970166j | Alpha-1A adrenergic receptor | 1 |
| 9276013 | 10.1021/jm970166j | Alpha-1D adrenergic receptor | 1 |
| 9276013 | 10.1021/jm970166j | Alpha-2B adrenergic receptor | 1 |
| 9276013 | 10.1021/jm970166j | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine