Compound Detail
CHEMBL1083994
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Cc1ccc(C(C)C)c(OCC(O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL1083994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LTIGBEPXXOGOFS-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
500.6
MW (Da)
5.02
ALogP
5
HBA
1
HBD
70.1
PSA (Ų)
0.44
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.1
IC50 2 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 7.1 | 7.1 | 80.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 6.42 | 6.42 | 377.0 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | Ki | 6.39 | 6.39 | 411.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | IC50 | 5.83 | 5.83 | 1474.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | Ki | = | 80.0 | nM | 7.1 | Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor express... | 20434333 |
| Beta-1 adrenergic receptor | IC50 | = | 377.0 | nM | 6.42 | Antagonist activity at human adrenergic beta-1 receptor expressed in CHOK1 cells... | 20434333 |
| Beta-3 adrenergic receptor | Ki | = | 411.0 | nM | 6.39 | Displacement of [125I]cyanopindolol from human adrenergic beta3 receptor express... | 20434333 |
| Beta-1 adrenergic receptor | Ki | = | 1000.0 | nM | 6.0 | Displacement of [125I]cyanopindolol from human adrenergic beta-1 receptor expres... | 20434333 |
| Beta-3 adrenergic receptor | IC50 | = | 1474.0 | nM | 5.83 | Antagonist activity at human adrenergic beta3 receptor expressed in CHOK1 cells ... | 20434333 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20434333 | 10.1016/j.bmcl.2010.04.009 | Beta-1 adrenergic receptor | 2 |
| 20434333 | 10.1016/j.bmcl.2010.04.009 | Beta-3 adrenergic receptor | 2 |
| 20434333 | 10.1016/j.bmcl.2010.04.009 | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine