Compound Detail
CHEMBL1084527
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O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(CC(O)COc2ccc3[nH]ccc3c2)CC1
Basic Information
| ChEMBL ID | CHEMBL1084527 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCKHOZOGTGBXSD-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
483.6
MW (Da)
4.07
ALogP
5
HBA
2
HBD
85.9
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 5.9 | 5.9 | 1260.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | Ki | 5.34 | 5.34 | 4530.0 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | Ki | 5.07 | 5.07 | 8500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | Ki | = | 1260.0 | nM | 5.9 | Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor express... | 20434333 |
| Beta-1 adrenergic receptor | Ki | = | 4530.0 | nM | 5.34 | Displacement of [125I]cyanopindolol from human adrenergic beta-1 receptor expres... | 20434333 |
| Beta-3 adrenergic receptor | Ki | = | 8500.0 | nM | 5.07 | Displacement of [125I]cyanopindolol from human adrenergic beta3 receptor express... | 20434333 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20434333 | 10.1016/j.bmcl.2010.04.009 | Beta-1 adrenergic receptor | 1 |
| 20434333 | 10.1016/j.bmcl.2010.04.009 | Beta-2 adrenergic receptor | 1 |
| 20434333 | 10.1016/j.bmcl.2010.04.009 | Beta-3 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine