Compound Detail
CHEMBL3290988
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Basic Information
| ChEMBL ID | CHEMBL3290988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKTWFFHSTPILMD-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
454.6
MW (Da)
5.16
ALogP
5
HBA
5
HBD
84.8
PSA (Ų)
0.21
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.5
EC50 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 8.7 | 8.7 | 2.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 6.5 | 6.5 | 316.2 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | Ki | 4.9 | 4.9 | 12589.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 1.995 | nM | 8.7 | Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulati... | 24813741 |
| Beta-2 adrenergic receptor | Ki | = | 316.23 | nM | 6.5 | Displacement of [3H]dihydroalprenolol from beta2 receptor (unknown origin) by li... | 24813741 |
| Beta-1 adrenergic receptor | Ki | = | 12589.25 | nM | 4.9 | 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 | 2 |
| 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