Compound Detail
CHEMBL469395
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CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1OC1CCCCC1.Cl
Basic Information
| ChEMBL ID | CHEMBL469395 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBPYFBFMRYRLSM-JCOPYZAKSA-N |
| Parent Compound | CHEMBL1186550 |
| Active Moiety | CHEMBL1186550 |
3
Targets
5
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
536.7
MW (Da)
4.62
ALogP
6
HBA
3
HBD
104.7
PSA (Ų)
0.31
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 9.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 9.9 | 9.635 | 0.1 | 2 |
| Beta-3 adrenergic receptor CHEMBL4400 | EC50 | 9.2 | 9.14 | 0.6 | 2 |
| Unchecked CHEMBL612545 | EC50 | 7.9 | 7.9 | 12.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 363.4 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 3.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 41.36 | nM | Canis lupus familiaris |
| F | 70.0 | % | Canis lupus familiaris |
| T1/2 | 7.8 | 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 | = | 0.1259 | nM | 9.9 | Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO... | 19366244 |
| Beta-3 adrenergic receptor | EC50 | = | 0.43 | nM | 9.37 | Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO... | 19366244 |
| Beta-3 adrenergic receptor | EC50 | = | 0.631 | nM | 9.2 | Agonist activity at dog recombinant beta3 adrenergic receptor expressed in CHO c... | 19366244 |
| Beta-3 adrenergic receptor | EC50 | = | 0.83 | nM | 9.08 | Agonist activity at dog recombinant beta3 adrenergic receptor expressed in CHO c... | 19366244 |
| Unchecked | EC50 | = | 12.59 | nM | 7.9 | 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 | 8 |
| 19366244 | 10.1021/jm9000709 | Beta-3 adrenergic receptor | 4 |
| 19366244 | 10.1021/jm9000709 | Unchecked | 3 |
| 19366244 | 10.1021/jm9000709 | Beta-2 adrenergic receptor | 1 |
| 19366244 | 10.1021/jm9000709 | Beta-1 adrenergic receptor | 1 |
| 19366244 | 10.1021/jm9000709 | Serum | 1 |
Data from ChEMBL 36 via Core Engine