Compound Detail
CHEMBL475236
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CC(=O)O.NS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@@H](O)c2ccc(O)c(CO)c2)c1
Basic Information
| ChEMBL ID | CHEMBL475236 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKFYLGKZHGAFOU-VQIWEWKSSA-N |
| Parent Compound | CHEMBL1186715 |
| Active Moiety | CHEMBL1186715 |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
2.75
ALogP
7
HBA
5
HBD
142.1
PSA (Ų)
0.21
QED
0
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 5.3 | 5.3 | 5011.9 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 4.7 | 4.7 | 19952.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 10.0 | nM | 8.0 | Agonist activity at human cloned beta2 adrenergic receptor expressed in CHO cell... | 19317397 |
| Beta-1 adrenergic receptor | EC50 | = | 5011.87 | nM | 5.3 | Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cel... | 19317397 |
| Beta-3 adrenergic receptor | EC50 | = | 19952.62 | nM | 4.7 | 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