Compound Detail
CHEMBL1084274
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C=CCc1ccc(OCC(O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL1084274 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNXQJQFGJQPMOR-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
4.32
ALogP
6
HBA
1
HBD
79.3
PSA (Ų)
0.32
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | Ki | 5.93 | 5.93 | 1180.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | Ki | 5.87 | 5.87 | 1360.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 5.48 | 5.48 | 3290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | Ki | = | 1180.0 | nM | 5.93 | Displacement of [125I]cyanopindolol from human adrenergic beta3 receptor express... | 20434333 |
| Beta-1 adrenergic receptor | Ki | = | 1360.0 | nM | 5.87 | Displacement of [125I]cyanopindolol from human adrenergic beta-1 receptor expres... | 20434333 |
| Beta-2 adrenergic receptor | Ki | = | 3290.0 | nM | 5.48 | Displacement of [125I]cyanopindolol from human adrenergic beta2 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