Compound Detail
CHEMBL470856
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CC(C)Sc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl
Basic Information
| ChEMBL ID | CHEMBL470856 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VATXXVNKLANBME-UQIIZPHYSA-N |
| Parent Compound | CHEMBL1186583 |
| Active Moiety | CHEMBL1186583 |
4
Targets
4
Activities
1
Assay Types
24
PK Parameters
10
Publications
0
Known Names
Molecular Properties
512.7
MW (Da)
4.41
ALogP
6
HBA
3
HBD
95.5
PSA (Ų)
0.26
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 9.49 | 9.49 | 0.3 | 1 |
| Beta-3 adrenergic receptor CHEMBL4400 | EC50 | 9.17 | 9.17 | 0.7 | 1 |
| Canis familiaris CHEMBL373 | EC50 | 8.09 | 8.09 | 8.2 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.94 | 7.94 | 11.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 214.9 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 143.0 | ng.hr.mL-1 | Macaca mulatta |
| AUC | 108.3 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 440.6 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 5.1 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 9.2 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 19.6 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | - | - | Homo sapiens |
| CL | - | - | Macaca mulatta |
| CL | - | - | Canis lupus familiaris |
| CL | 84.3 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.9 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 35.5 | nM | Canis lupus familiaris |
| Cmax | 30.62 | nM | Macaca mulatta |
| Cmax | 19.31 | nM | Rattus norvegicus |
| Cmax | 77.63 | nM | Canis lupus familiaris |
| F | 62.0 | % | Canis lupus familiaris |
| F | 24.0 | % | Macaca mulatta |
| F | 41.0 | % | Rattus norvegicus |
| F | 75.0 | % | Canis lupus familiaris |
| T1/2 | 4.8 | hr | Canis lupus familiaris |
| T1/2 | 5.8 | hr | Macaca mulatta |
| T1/2 | 2.3 | hr | Rattus norvegicus |
| T1/2 | 4.3 | 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 | = | 0.32 | nM | 9.49 | Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO... | 19366244 |
| Beta-3 adrenergic receptor | EC50 | = | 0.68 | nM | 9.17 | Agonist activity at dog recombinant beta3 adrenergic receptor expressed in CHO c... | 19366244 |
| Canis familiaris | EC50 | = | 8.2 | nM | 8.09 | Inhibition of carbachol-induced increase in intravesical pressure in intraduoden... | 19366244 |
| Unchecked | EC50 | = | 11.4 | nM | 7.94 | Inhibition of KCl-induced tonic contraction in Beagle dog detrusor muscle strips... | 19366244 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19366244 | 10.1021/jm9000709 | Canis familiaris | 13 |
| 19366244 | 10.1021/jm9000709 | Rhesus monkey | 5 |
| 19366244 | 10.1021/jm9000709 | Rattus norvegicus | 5 |
| 19366244 | 10.1021/jm9000709 | Liver microsomes | 2 |
| 19366244 | 10.1021/jm9000709 | ADMET | 2 |
| 19366244 | 10.1021/jm9000709 | Beta-3 adrenergic receptor | 2 |
| 19366244 | 10.1021/jm9000709 | Beta-2 adrenergic receptor | 1 |
| 19366244 | 10.1021/jm9000709 | Beta-1 adrenergic receptor | 1 |
| 19366244 | 10.1021/jm9000709 | Serum | 1 |
| 19366244 | 10.1021/jm9000709 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine