Compound Detail
CHEMBL483200
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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 | CHEMBL483200 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKFYLGKZHGAFOU-UQIIZPHYSA-N |
| Parent Compound | CHEMBL483201 |
| Active Moiety | CHEMBL483201 |
1
Targets
1
Activities
1
Assay Types
8
PK Parameters
3
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 1 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-1 adrenergic receptor CHEMBL5471 | EC50 | 9.1 | 9.1 | 0.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 79.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 20.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 2.022 | nM | Rattus norvegicus |
| Cmax | 12.13 | nM | Canis lupus familiaris |
| F | 1.0 | % | Rattus norvegicus |
| F | 12.0 | % | Canis lupus familiaris |
| T1/2 | 2.3 | hr | Rattus norvegicus |
| T1/2 | 2.1 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-1 adrenergic receptor | EC50 | = | 0.7943 | nM | 9.1 | Agonist activity at beta-1 adrenergic receptor in guinea pig trachea assessed as... | 19317397 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19317397 | 10.1021/jm801016j | Rattus norvegicus | 5 |
| 19317397 | 10.1021/jm801016j | Canis familiaris | 5 |
| 19317397 | 10.1021/jm801016j | Beta-1 adrenergic receptor | 4 |
Data from ChEMBL 36 via Core Engine