Compound Detail
CHEMBL456485
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CC(=O)O.O=S(=O)(c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1)N1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL456485 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXBXMZRUYAZNDE-JMAPEOGHSA-N |
| Parent Compound | CHEMBL1186265 |
| Active Moiety | CHEMBL1186265 |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
564.8
MW (Da)
3.13
ALogP
8
HBA
4
HBD
128.6
PSA (Ų)
0.20
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 8.9
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-1 adrenergic receptor CHEMBL213 | EC50 | 6.2 | 6.2 | 631.0 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 6.2 | 6.2 | 631.0 | 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 cloned beta2 adrenergic receptor expressed in CHO cell... | 19317397 |
| Beta-1 adrenergic receptor | EC50 | = | 630.96 | nM | 6.2 | Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cel... | 19317397 |
| Beta-3 adrenergic receptor | EC50 | = | 630.96 | nM | 6.2 | Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cell... | 19317397 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19317397 | 10.1021/jm801016j | Beta-2 adrenergic receptor | 2 |
| 19317397 | 10.1021/jm801016j | Unchecked | 2 |
| 19317397 | 10.1021/jm801016j | Beta-1 adrenergic receptor | 1 |
| 19317397 | 10.1021/jm801016j | Beta-3 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine