Compound Detail
CHEMBL416012
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Basic Information
| ChEMBL ID | CHEMBL416012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJSBONOKYYPFLW-UWBLVGDVSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
358.9
MW (Da)
4.08
ALogP
3
HBA
3
HBD
57.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 9.89 | 9.89 | 0.1 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 9.44 | 9.305 | 0.4 | 2 |
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 8.28 | 8.28 | 5.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-1 adrenergic receptor | EC50 | = | 0.13 | nM | 9.89 | Agonist activity at Homo sapiens (human) beta1 adrenoreceptor | 21170122 |
| Beta-3 adrenergic receptor | EC50 | = | 0.36 | nM | 9.44 | Agonist activity at Homo sapiens (human) beta3 adrenoreceptor | 21170122 |
| Beta-3 adrenergic receptor | EC50 | = | 0.67 | nM | 9.17 | Agonism of recombinant human beta-3 adrenergic receptor assayed by measuring cAM... | 12657269 |
| Beta-2 adrenergic receptor | EC50 | = | 5.2 | nM | 8.28 | Agonist activity at Homo sapiens (human) beta2 adrenoreceptor | 21170122 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12657269 | 10.1016/s0960-894x(03)00073-8 | Beta-3 adrenergic receptor | 2 |
| 21170122 | 10.1007/s00044-009-9257-x | Beta-3 adrenergic receptor | 1 |
| 21170122 | 10.1007/s00044-009-9257-x | Beta-1 adrenergic receptor | 1 |
| 21170122 | 10.1007/s00044-009-9257-x | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine