Compound Detail
CHEMBL479530
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CC(C)Nc1cc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL479530 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ALUIFUKNOBFWMY-VWIQTUQXSA-N |
| Parent Compound | CHEMBL1186809 |
| Active Moiety | CHEMBL1186809 |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
4
Publications
0
Known Names
Molecular Properties
496.6
MW (Da)
3.12
ALogP
7
HBA
4
HBD
120.4
PSA (Ų)
0.30
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 9.7 | 9.7 | 0.2 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 6.5 | 6.5 | 320.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 10.4 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 16.4 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 3.826 | nM | Canis lupus familiaris |
| F | 12.0 | % | Canis lupus familiaris |
| T1/2 | 2.7 | 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 | = | 0.2 | nM | 9.7 | Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO... | 19366244 |
| Beta-1 adrenergic receptor | EC50 | = | 320.0 | nM | 6.5 | Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CH... | 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