Compound Detail
CHEMBL1085638
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CC(=O)O.NC(=O)Nc1cccc(COCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
Basic Information
| ChEMBL ID | CHEMBL1085638 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVUFRLYDTHLHTI-JIDHJSLPSA-N |
| Parent Compound | CHEMBL1198915 |
| Active Moiety | CHEMBL1198915 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
475.6
MW (Da)
2.79
ALogP
7
HBA
6
HBD
146.3
PSA (Ų)
0.19
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 8.8 | 8.8 | 1.6 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 7.7 | 7.7 | 19.9 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 6.5 | 6.5 | 316.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 1.585 | nM | 8.8 | Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO... | 20462258 |
| Beta-1 adrenergic receptor | EC50 | = | 19.95 | nM | 7.7 | Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CH... | 20462258 |
| Beta-3 adrenergic receptor | EC50 | = | 316.23 | nM | 6.5 | Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO... | 20462258 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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