Compound Detail
CHEMBL469821
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CC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl
Basic Information
| ChEMBL ID | CHEMBL469821 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UURQIYHVTCAMOZ-YCBFMBTMSA-N |
| Parent Compound | CHEMBL1186563 |
| Active Moiety | CHEMBL1186563 |
4
Targets
4
Activities
1
Assay Types
14
PK Parameters
9
Publications
0
Known Names
Molecular Properties
494.7
MW (Da)
4.11
ALogP
5
HBA
3
HBD
95.5
PSA (Ų)
0.35
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 9.34 | 9.34 | 0.5 | 1 |
| Beta-3 adrenergic receptor CHEMBL4400 | EC50 | 9.06 | 9.06 | 0.9 | 1 |
| Unchecked CHEMBL612545 | EC50 | 8.59 | 8.59 | 2.6 | 1 |
| Canis familiaris CHEMBL373 | EC50 | 7.85 | 7.85 | 14.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 64.8 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 210.5 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 35.2 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | - | - | Homo sapiens |
| CL | - | - | Macaca mulatta |
| CL | - | - | Canis lupus familiaris |
| CL | - | - | Rattus norvegicus |
| CL | 5.3 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 12.94 | nM | Rattus norvegicus |
| Cmax | 50.34 | nM | Canis lupus familiaris |
| F | 40.0 | % | Rattus norvegicus |
| F | 67.0 | % | Canis lupus familiaris |
| T1/2 | 2.5 | hr | Rattus norvegicus |
| T1/2 | 3.5 | 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 | = | 0.46 | nM | 9.34 | Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO... | 19366244 |
| Beta-3 adrenergic receptor | EC50 | = | 0.88 | nM | 9.06 | Agonist activity at dog recombinant beta3 adrenergic receptor expressed in CHO c... | 19366244 |
| Unchecked | EC50 | = | 2.6 | nM | 8.59 | Inhibition of KCl-induced tonic contraction in Beagle dog detrusor muscle strips... | 19366244 |
| Canis familiaris | EC50 | = | 14.2 | nM | 7.85 | Inhibition of carbachol-induced increase in intravesical pressure in intraduoden... | 19366244 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19366244 | 10.1021/jm9000709 | Canis familiaris | 8 |
| 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