Compound Detail
CHEMBL491726
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CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)ccc1C(=O)NS(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL491726 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZOEWKLNYTOCOCA-DEOSSOPVSA-N |
4
Targets
5
Activities
1
Assay Types
5
PK Parameters
5
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
2.67
ALogP
8
HBA
4
HBD
143.6
PSA (Ų)
0.29
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 | 9.875 | 0.1 | 2 |
| Unchecked CHEMBL612545 | EC50 | 8.1 | 8.1 | 7.9 | 1 |
| Beta-3 adrenergic receptor CHEMBL4400 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 6.7 | 6.7 | 200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 44.4 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 22.9 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 7.608 | nM | Canis lupus familiaris |
| F | 36.0 | % | Canis lupus familiaris |
| T1/2 | 1.6 | 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 | = | 0.14 | nM | 9.85 | Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO... | 19366244 |
| Unchecked | EC50 | = | 7.943 | nM | 8.1 | Inhibition of KCl-induced tonic contraction in Beagle dog detrusor muscle strips... | 19366244 |
| Beta-3 adrenergic receptor | EC50 | = | 10.0 | nM | 8.0 | Agonist activity at dog recombinant beta3 adrenergic receptor expressed in CHO c... | 19366244 |
| Beta-1 adrenergic receptor | EC50 | = | 200.0 | nM | 6.7 | 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 | 3 |
| 19366244 | 10.1021/jm9000709 | Beta-2 adrenergic receptor | 1 |
| 19366244 | 10.1021/jm9000709 | Beta-1 adrenergic receptor | 1 |
| 19366244 | 10.1021/jm9000709 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine