Compound Detail
CHEMBL514102
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O=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)cc1
Basic Information
| ChEMBL ID | CHEMBL514102 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LZIMXYHEOIMQGS-ZEQRLZLVSA-N |
3
Targets
3
Activities
1
Assay Types
15
PK Parameters
8
Publications
0
Known Names
Molecular Properties
421.9
MW (Da)
4.89
ALogP
3
HBA
3
HBD
69.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 9.42 | 9.42 | 0.4 | 1 |
| Beta-3 adrenergic receptor CHEMBL4400 | EC50 | 7.6 | 7.6 | 25.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 6.04 | 6.04 | 917.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 722.0 | ng.hr.mL-1 | Macaca mulatta |
| AUC | 1980.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 470.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 6.7 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 1.7 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 11.4 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 154.06 | nM | Rattus norvegicus |
| Cmax | 267.82 | nM | Canis lupus familiaris |
| Cmax | 216.15 | nM | Macaca mulatta |
| F | 81.7 | % | Macaca mulatta |
| F | 95.0 | % | Canis lupus familiaris |
| F | 63.4 | % | Rattus norvegicus |
| T1/2 | 7.7 | hr | Macaca mulatta |
| T1/2 | 14.3 | hr | Canis lupus familiaris |
| T1/2 | 13.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 0.38 | nM | 9.42 | Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cell... | 18651730 |
| Beta-3 adrenergic receptor | EC50 | = | 25.0 | nM | 7.6 | Agonist activity at dog beta3 adrenergic receptor expressed in CHO cells assesse... | 18651730 |
| Beta-1 adrenergic receptor | EC50 | = | 917.0 | nM | 6.04 | Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cel... | 18651730 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18651730 | 10.1021/jm800222k | Canis familiaris | 8 |
| 18651730 | 10.1021/jm800222k | Rattus norvegicus | 5 |
| 18651730 | 10.1021/jm800222k | Rhesus monkey | 5 |
| 18651730 | 10.1021/jm800222k | Beta-3 adrenergic receptor | 3 |
| 18651730 | 10.1021/jm800222k | Unchecked | 2 |
| 18651730 | 10.1021/jm800222k | Beta-1 adrenergic receptor | 1 |
| 18651730 | 10.1021/jm800222k | Beta-2 adrenergic receptor | 1 |
| 18651730 | 10.1021/jm800222k | Serum | 1 |
Data from ChEMBL 36 via Core Engine