Compound Detail
CHEMBL3290991
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Basic Information
| ChEMBL ID | CHEMBL3290991 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYXBZOFYWHUPHB-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
3.89
ALogP
6
HBA
5
HBD
94.0
PSA (Ų)
0.30
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.9
Ki 2 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 8.9 | 8.9 | 1.3 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 6.8 | 6.8 | 158.5 | 1 |
| Beta-2 adrenergic receptor CHEMBL5414 | EC50 | 6.7 | 6.7 | 199.5 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | Ki | 4.5 | 4.5 | 31622.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 1.259 | nM | 8.9 | Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulati... | 24813741 |
| Beta-2 adrenergic receptor | Ki | = | 158.49 | nM | 6.8 | Displacement of [3H]dihydroalprenolol from beta2 receptor (unknown origin) by li... | 24813741 |
| Beta-2 adrenergic receptor | EC50 | = | 199.53 | nM | 6.7 | Agonist activity at beta2 receptor in guinea pig trachea assessed as slow onset ... | 24813741 |
| Beta-1 adrenergic receptor | Ki | = | 31622.78 | nM | 4.5 | Displacement of [3H]dihydroalprenolol from beta1 receptor (unknown origin) by li... | 24813741 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24813741 | 10.1016/j.bmcl.2014.04.069 | Beta-2 adrenergic receptor | 3 |
| 24813741 | 10.1016/j.bmcl.2014.04.069 | Beta-1 adrenergic receptor | 1 |
| 24813741 | 10.1016/j.bmcl.2014.04.069 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine