Compound Detail
CHEMBL479727
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CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1C1CCCC1.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL479727 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJUOLAKOVUTXOO-LPCSYZHESA-N |
| Parent Compound | CHEMBL1186818 |
| Active Moiety | CHEMBL1186818 |
1
Targets
1
Activities
1
Assay Types
5
PK Parameters
4
Publications
0
Known Names
Molecular Properties
507.7
MW (Da)
3.96
ALogP
6
HBA
3
HBD
108.4
PSA (Ų)
0.36
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 9.54 | 9.54 | 0.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 13.4 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 21.8 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 2.758 | nM | Canis lupus familiaris |
| F | 18.0 | % | Canis lupus familiaris |
| T1/2 | 1.4 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 0.29 | nM | 9.54 | Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO... | 19366244 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19366244 | 10.1021/jm9000709 | Canis familiaris | 5 |
| 19366244 | 10.1021/jm9000709 | Beta-3 adrenergic receptor | 1 |
| 19366244 | 10.1021/jm9000709 | Beta-2 adrenergic receptor | 1 |
| 19366244 | 10.1021/jm9000709 | Beta-1 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine