Compound Detail
CHEMBL487682
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Basic Information
| ChEMBL ID | CHEMBL487682 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCHDMAKDMUDOFA-DEOSSOPVSA-N |
5
Targets
5
Activities
1
Assay Types
18
PK Parameters
10
Publications
0
Known Names
Molecular Properties
433.6
MW (Da)
4.09
ALogP
5
HBA
4
HBD
108.5
PSA (Ų)
0.36
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 10.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 10.18 | 10.18 | 0.1 | 1 |
| Canis familiaris CHEMBL373 | EC50 | 8.74 | 8.74 | 1.8 | 1 |
| Beta-3 adrenergic receptor CHEMBL4400 | EC50 | 8.49 | 8.49 | 3.2 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 6.82 | 6.82 | 150.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 5.5 | 5.5 | 3200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 208.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 177.2 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 90.8 | ng.hr.mL-1 | Macaca mulatta |
| CL | 2.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 2.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3.8 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 2.2 | mL.min-1.kg-1 | Homo sapiens |
| CL | 8.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 7.9 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 24.3 | mL.min-1.kg-1 | Macaca mulatta |
| Cmax | 50.51 | nM | Rattus norvegicus |
| Cmax | 113.25 | nM | Canis lupus familiaris |
| F | 12.4 | % | Rattus norvegicus |
| F | 27.0 | % | Canis lupus familiaris |
| F | 48.6 | % | Macaca mulatta |
| T1/2 | 1.9 | hr | Rattus norvegicus |
| T1/2 | 7.6 | hr | Canis lupus familiaris |
| T1/2 | 5.9 | hr | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 0.066 | nM | 10.18 | Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO... | 18553954 |
| Canis familiaris | EC50 | = | 1.8 | nM | 8.74 | Inhibition of carbachol-induced increase in intravesical pressure in intraduoden... | 18553954 |
| Beta-3 adrenergic receptor | EC50 | = | 3.2 | nM | 8.49 | Agonist activity at dog recombinant beta3 adrenergic receptor expressed in CHO c... | 18553954 |
| Beta-1 adrenergic receptor | EC50 | = | 150.0 | nM | 6.82 | Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CH... | 18553954 |
| Beta-2 adrenergic receptor | EC50 | = | 3200.0 | nM | 5.5 | Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO... | 18553954 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18553954 | 10.1021/jm8000345 | Canis familiaris | 9 |
| 18553954 | 10.1021/jm8000345 | Rattus norvegicus | 5 |
| 18553954 | 10.1021/jm8000345 | Beta-3 adrenergic receptor | 4 |
| 18553954 | 10.1021/jm8000345 | Rhesus monkey | 4 |
| 18553954 | 10.1021/jm8000345 | Unchecked | 2 |
| 18553954 | 10.1021/jm8000345 | Liver microsomes | 2 |
| 18553954 | 10.1021/jm8000345 | Beta-1 adrenergic receptor | 1 |
| 18553954 | 10.1021/jm8000345 | Beta-2 adrenergic receptor | 1 |
| 18553954 | 10.1021/jm8000345 | ADMET | 1 |
| 18553954 | 10.1021/jm8000345 | Serum | 1 |
Data from ChEMBL 36 via Core Engine