Compound Detail
CHEMBL1814275
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O=C1NC(=O)N(Cc2cccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)C1=O.O=CO
Basic Information
| ChEMBL ID | CHEMBL1814275 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UNYLFZSGSBJEFG-SNYZSRNZSA-N |
| Parent Compound | CHEMBL1852744 |
| Active Moiety | CHEMBL1852744 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
541.6
MW (Da)
2.69
ALogP
8
HBA
5
HBD
148.4
PSA (Ų)
0.11
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 9.1 | 9.1 | 0.8 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 7.6 | 7.6 | 25.1 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 7.3 | 7.3 | 50.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 0.7943 | nM | 9.1 | Agonist activity at human adrenergic beta2 receptor expressed in CHO cells asses... | 21696967 |
| Beta-3 adrenergic receptor | EC50 | = | 25.12 | nM | 7.6 | Agonist activity at human adrenergic beta3 receptor expressed in CHO cells asses... | 21696967 |
| Beta-1 adrenergic receptor | EC50 | = | 50.12 | nM | 7.3 | Agonist activity at human adrenergic beta1 receptor expressed in CHO cells asses... | 21696967 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21696967 | 10.1016/j.bmc.2011.05.064 | Beta-2 adrenergic receptor | 2 |
| 21696967 | 10.1016/j.bmc.2011.05.064 | Beta-1 adrenergic receptor | 1 |
| 21696967 | 10.1016/j.bmc.2011.05.064 | Beta-3 adrenergic receptor | 1 |
| 21696967 | 10.1016/j.bmc.2011.05.064 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine