Compound Detail
CHEMBL445481
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CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1OC1CCCCC1.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL445481 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUIRACGVBZOKRD-LPCSYZHESA-N |
| Parent Compound | CHEMBL1186009 |
| Active Moiety | CHEMBL1186009 |
5
Targets
5
Activities
1
Assay Types
19
PK Parameters
10
Publications
0
Known Names
Molecular Properties
537.7
MW (Da)
4.02
ALogP
7
HBA
3
HBD
117.6
PSA (Ų)
0.32
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 9.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 9.89 | 9.89 | 0.1 | 1 |
| Beta-3 adrenergic receptor CHEMBL4400 | EC50 | 8.85 | 8.85 | 1.4 | 1 |
| Canis familiaris CHEMBL373 | EC50 | 7.58 | 7.58 | 26.5 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.21 | 7.21 | 62.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 6.1 | 6.1 | 800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 272.4 | ng.hr.mL-1 | Macaca mulatta |
| AUC | 72.2 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 384.6 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 7.5 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 17.1 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.2 | mL.min-1.kg-1 | Homo sapiens |
| CL | 3.4 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 5.4 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 46.9 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3.2 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 65.28 | nM | Macaca mulatta |
| Cmax | 31.62 | nM | Rattus norvegicus |
| Cmax | 64.16 | nM | Canis lupus familiaris |
| F | 38.0 | % | Macaca mulatta |
| F | 25.0 | % | Rattus norvegicus |
| F | 81.0 | % | Canis lupus familiaris |
| T1/2 | 4.7 | hr | Macaca mulatta |
| T1/2 | 3.0 | hr | Rattus norvegicus |
| T1/2 | 5.5 | 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 | = | 0.13 | nM | 9.89 | Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO... | 19366244 |
| Beta-3 adrenergic receptor | EC50 | = | 1.4 | nM | 8.85 | Agonist activity at dog recombinant beta3 adrenergic receptor expressed in CHO c... | 19366244 |
| Canis familiaris | EC50 | = | 26.5 | nM | 7.58 | Inhibition of carbachol-induced increase in intravesical pressure in intraduoden... | 19366244 |
| Unchecked | EC50 | = | 62.0 | nM | 7.21 | Inhibition of KCl-induced tonic contraction in Beagle dog detrusor muscle strips... | 19366244 |
| Beta-1 adrenergic receptor | EC50 | = | 800.0 | nM | 6.1 | 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 | 8 |
| 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 | Unchecked | 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 |
Data from ChEMBL 36 via Core Engine