Compound Detail
CHEMBL486051
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CC(C)Oc1cc(-c2ccc(C[C@@H](C)NC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL486051 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCTBUMIGOBQWOE-CLOONOSVSA-N |
4
Targets
4
Activities
1
Assay Types
21
PK Parameters
10
Publications
0
Known Names
Molecular Properties
433.6
MW (Da)
5.09
ALogP
4
HBA
3
HBD
78.8
PSA (Ų)
0.41
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 10.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 10.04 | 10.04 | 0.1 | 1 |
| Beta-3 adrenergic receptor CHEMBL4400 | EC50 | 9.72 | 9.72 | 0.2 | 1 |
| Canis familiaris CHEMBL373 | EC50 | 8.6 | 8.6 | 2.5 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 7.07 | 7.07 | 86.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 106.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 260.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 1640.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 162.1 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 1304.7 | ng.hr.mL-1 | Macaca mulatta |
| CL | 6.5 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 0.1 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.1 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 1.0 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 0.1 | mL.min-1.kg-1 | Homo sapiens |
| CL | 7.2 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 7.83 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 1.8 | mL.min-1.kg-1 | Macaca mulatta |
| Cmax | 268.71 | nM | Rattus norvegicus |
| Cmax | 19.61 | nM | Canis lupus familiaris |
| F | 41.0 | % | Canis lupus familiaris |
| F | 79.6 | % | Canis lupus familiaris |
| F | 52.8 | % | Macaca mulatta |
| F | 69.7 | % | Rattus norvegicus |
| T1/2 | 15.5 | hr | Canis lupus familiaris |
| T1/2 | 14.3 | 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 | = | 0.091 | nM | 10.04 | Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO... | 18553954 |
| Beta-3 adrenergic receptor | EC50 | = | 0.19 | nM | 9.72 | Agonist activity at dog recombinant beta3 adrenergic receptor expressed in CHO c... | 18553954 |
| Canis familiaris | EC50 | = | 2.5 | nM | 8.6 | Inhibition of carbachol-induced increase in intravesical pressure in intraduoden... | 18553954 |
| Beta-1 adrenergic receptor | EC50 | = | 86.0 | nM | 7.07 | Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CH... | 18553954 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18553954 | 10.1021/jm8000345 | Canis familiaris | 15 |
| 18553954 | 10.1021/jm8000345 | Beta-3 adrenergic receptor | 4 |
| 18553954 | 10.1021/jm8000345 | Rattus norvegicus | 4 |
| 18553954 | 10.1021/jm8000345 | Rhesus monkey | 3 |
| 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