Compound Detail
CHEMBL331036
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Basic Information
| ChEMBL ID | CHEMBL331036 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSHLOJVJEGEMSF-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
203.2
MW (Da)
0.14
ALogP
5
HBA
1
HBD
45.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-2A adrenergic receptor CHEMBL4744 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL5471 | Ki | 6.4 | 6.4 | 400.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL5414 | Ki | 5.77 | 5.77 | 1700.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.51 | 5.51 | 3100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-2A adrenergic receptor | Ki | = | 15.0 | nM | 7.82 | Binding affinity at Alpha-2 adrenergic receptor in calf cerebral cortex homogena... | 1359141 |
| Beta-1 adrenergic receptor | Ki | = | 400.0 | nM | 6.4 | Binding affinity at Beta-1 adrenergic receptor in guinea pigs by [125I]CYP displ... | 1359141 |
| Beta-2 adrenergic receptor | Ki | = | 1700.0 | nM | 5.77 | Binding affinity against Beta-2 adrenergic receptor was measured using [125I]CYP... | 1359141 |
| Unchecked | Ki | = | 3100.0 | nM | 5.51 | Binding affinity against Alpha-1 adrenergic receptor of calf cerebral cortex hom... | 1359141 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1359141 | 10.1021/jm00099a012 | Unchecked | 2 |
| 1359141 | 10.1021/jm00099a012 | Alpha-2A adrenergic receptor | 1 |
| 1359141 | 10.1021/jm00099a012 | Beta-1 adrenergic receptor | 1 |
| 1359141 | 10.1021/jm00099a012 | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine