Compound Detail
CHEMBL1086077
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Basic Information
| ChEMBL ID | CHEMBL1086077 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JUCXTUIBEHQPPZ-UHFFFAOYSA-N |
3
Targets
6
Activities
3
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
4.79
ALogP
4
HBA
2
HBD
65.6
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.52
EC50 2 meas. best 6.51
IC50 1 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | Ki | 7.5 | 7.5 | 32.0 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | Ki | 6.6 | 6.6 | 250.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 6.51 | 6.51 | 310.0 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 6.42 | 6.42 | 385.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 290.0 | nM | Rattus norvegicus |
| T1/2 | 7.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | Ki | = | 0.3 | nM | 9.52 | Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor express... | 20434333 |
| Beta-2 adrenergic receptor | IC50 | = | 32.0 | nM | 7.5 | Antagonist activity at human adrenergic beta2 receptor expressed in CHOK1 cells ... | 20434333 |
| Beta-1 adrenergic receptor | Ki | = | 32.0 | nM | 7.5 | Displacement of [125I]cyanopindolol from human adrenergic beta-1 receptor expres... | 20434333 |
| Beta-3 adrenergic receptor | Ki | = | 250.0 | nM | 6.6 | Displacement of [125I]cyanopindolol from human adrenergic beta3 receptor express... | 20434333 |
| Beta-1 adrenergic receptor | EC50 | = | 310.0 | nM | 6.51 | Agonist activity at human adrenergic beta-1 receptor expressed in CHOK1 cells as... | 20434333 |
| Beta-3 adrenergic receptor | EC50 | = | 385.0 | nM | 6.42 | Agonist activity at human adrenergic beta3 receptor expressed in CHOK1 cells ass... | 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 |
| 20434333 | 10.1016/j.bmcl.2010.04.009 | No relevant target | 2 |
| 20434333 | 10.1016/j.bmcl.2010.04.009 | Rattus norvegicus | 2 |
| 20434333 | 10.1016/j.bmcl.2010.04.009 | ADMET | 1 |
| 20434333 | 10.1016/j.bmcl.2010.04.009 | PBMC | 1 |
| 20434333 | 10.1016/j.bmcl.2010.04.009 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine