Compound Detail
CHEMBL523149
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CCOc1cc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)ccc1C(=O)NS(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL523149 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNNKHSCZTWBKSS-QHCPKHFHSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
498.6
MW (Da)
2.28
ALogP
8
HBA
4
HBD
143.6
PSA (Ų)
0.29
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 9.17 | 9.17 | 0.7 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 7.03 | 7.03 | 93.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 36.5 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | - | - | Canis lupus familiaris |
| Cmax | 9.627 | nM | Canis lupus familiaris |
| F | - | % | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 0.68 | nM | 9.17 | Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO... | 19366244 |
| Beta-1 adrenergic receptor | EC50 | = | 93.0 | nM | 7.03 | 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 | 1 |
| 19366244 | 10.1021/jm9000709 | Beta-2 adrenergic receptor | 1 |
| 19366244 | 10.1021/jm9000709 | Beta-1 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine