Compound Detail
CHEMBL1814268
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CC(=O)O.O=C1CNC(=O)N1c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
Basic Information
| ChEMBL ID | CHEMBL1814268 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FWSOSXZYQJPGKV-SNYZSRNZSA-N |
| Parent Compound | CHEMBL1852860 |
| Active Moiety | CHEMBL1852860 |
4
Targets
4
Activities
1
Assay Types
7
PK Parameters
8
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
3.16
ALogP
7
HBA
5
HBD
131.4
PSA (Ų)
0.16
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 9.2 | 9.2 | 0.6 | 1 |
| Beta-2 adrenergic receptor CHEMBL5414 | EC50 | 9.1 | 9.1 | 0.8 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 7.1 | 7.1 | 79.4 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 120.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 13.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 23.36 | nM | Canis lupus familiaris |
| F | 2.0 | % | Rattus norvegicus |
| F | 5.0 | % | Canis lupus familiaris |
| T1/2 | 0.3 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 0.631 | nM | 9.2 | Agonist activity at human adrenergic beta2 receptor expressed in CHO cells asses... | 21696967 |
| Beta-2 adrenergic receptor | EC50 | = | 0.7943 | nM | 9.1 | Agonist activity at adrenergic beta2 receptor in guinea pig trachea assessed as ... | 21696967 |
| Beta-1 adrenergic receptor | EC50 | = | 79.43 | nM | 7.1 | Agonist activity at human adrenergic beta1 receptor expressed in CHO cells asses... | 21696967 |
| Beta-3 adrenergic receptor | EC50 | = | 100.0 | nM | 7.0 | Agonist activity at human adrenergic beta3 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 | 6 |
| 21696967 | 10.1016/j.bmc.2011.05.064 | Canis familiaris | 5 |
| 21696967 | 10.1016/j.bmc.2011.05.064 | Rattus norvegicus | 4 |
| 21696967 | 10.1016/j.bmc.2011.05.064 | Cavia porcellus | 3 |
| 21696967 | 10.1016/j.bmc.2011.05.064 | Liver microsomes | 2 |
| 21696967 | 10.1016/j.bmc.2011.05.064 | No relevant target | 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 |
Data from ChEMBL 36 via Core Engine