Compound Detail
CHEMBL1084706
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O=C1c2cccc3cc(O)cc(c23)C(=O)N1CC1CCN(CC(O)COc2cccc3[nH]c4ccccc4c23)CC1
Basic Information
| ChEMBL ID | CHEMBL1084706 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CLPVTJDKXLZHON-UHFFFAOYSA-N |
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
549.6
MW (Da)
4.93
ALogP
6
HBA
3
HBD
106.1
PSA (Ų)
0.25
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.43
EC50 2 meas. best 7.1
IC50 1 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 7.43 | 7.43 | 37.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 7.1 | 7.1 | 80.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 6.63 | 6.63 | 234.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | Ki | 6.6 | 6.6 | 250.0 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | Ki | 6.23 | 6.23 | 590.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | Ki | = | 37.0 | nM | 7.43 | Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor express... | 20434333 |
| Beta-1 adrenergic receptor | EC50 | = | 80.0 | nM | 7.1 | Agonist activity at human adrenergic beta-1 receptor expressed in CHOK1 cells as... | 20434333 |
| Beta-2 adrenergic receptor | IC50 | = | 120.0 | nM | 6.92 | Antagonist activity at human adrenergic beta2 receptor expressed in CHOK1 cells ... | 20434333 |
| Beta-3 adrenergic receptor | EC50 | = | 234.0 | nM | 6.63 | Agonist activity at human adrenergic beta3 receptor expressed in CHOK1 cells ass... | 20434333 |
| Beta-1 adrenergic receptor | Ki | = | 250.0 | nM | 6.6 | Displacement of [125I]cyanopindolol from human adrenergic beta-1 receptor expres... | 20434333 |
| Beta-3 adrenergic receptor | Ki | = | 590.0 | nM | 6.23 | 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 | 3 |
| 20434333 | 10.1016/j.bmcl.2010.04.009 | Beta-3 adrenergic receptor | 3 |
| 20434333 | 10.1016/j.bmcl.2010.04.009 | Beta-2 adrenergic receptor | 2 |
Data from ChEMBL 36 via Core Engine