Compound Detail
CHEMBL1085837
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Basic Information
| ChEMBL ID | CHEMBL1085837 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APEHTRASELHRSR-JCOPYZAKSA-N |
| Parent Compound | CHEMBL1198923 |
| Active Moiety | CHEMBL1198923 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
467.6
MW (Da)
4.45
ALogP
6
HBA
4
HBD
91.2
PSA (Ų)
0.23
QED
0
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 9.9 | 9.9 | 0.1 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 7.9 | 7.9 | 12.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 0.1259 | nM | 9.9 | Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO... | 20462258 |
| Beta-3 adrenergic receptor | EC50 | = | 5.012 | nM | 8.3 | Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO... | 20462258 |
| Beta-1 adrenergic receptor | EC50 | = | 12.59 | nM | 7.9 | Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CH... | 20462258 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20462258 | 10.1021/jm100326d | NON-PROTEIN TARGET | 3 |
| 20462258 | 10.1021/jm100326d | Beta-2 adrenergic receptor | 2 |
| 20462258 | 10.1021/jm100326d | Beta-1 adrenergic receptor | 1 |
| 20462258 | 10.1021/jm100326d | Beta-3 adrenergic receptor | 1 |
| 20462258 | 10.1021/jm100326d | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine