Compound Detail
CHEMBL271576
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Basic Information
| ChEMBL ID | CHEMBL271576 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBZHPIBYGAZXEL-QFIPXVFZSA-N |
2
Targets
6
Activities
1
Assay Types
5
PK Parameters
13
Publications
0
Known Names
Molecular Properties
395.9
MW (Da)
4.57
ALogP
3
HBA
3
HBD
69.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 8.17 | 8.17 | 6.7 | 3 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 6.55 | 6.55 | 280.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1976.1 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 4.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 279.62 | nM | Canis lupus familiaris |
| F | 95.0 | % | Canis lupus familiaris |
| T1/2 | 12.3 | 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 | = | 6.7 | nM | 8.17 | Agonist activity at human beta3 adrenergic receptor expressed in CHO cells asses... | 18307290 |
| Beta-3 adrenergic receptor | EC50 | = | 6.7 | nM | 8.17 | Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cell... | 18752946 |
| Beta-3 adrenergic receptor | EC50 | = | 6.7 | nM | 8.17 | Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cell... | 18651730 |
| Beta-1 adrenergic receptor | EC50 | = | 280.0 | nM | 6.55 | Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells asse... | 18307290 |
| Beta-1 adrenergic receptor | EC50 | = | 280.0 | nM | 6.55 | Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cel... | 18752946 |
| Beta-1 adrenergic receptor | EC50 | = | 280.0 | nM | 6.55 | Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cel... | 18651730 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18307290 | 10.1021/jm701324c | Canis familiaris | 8 |
| 18307290 | 10.1021/jm701324c | Beta-3 adrenergic receptor | 2 |
| 18651730 | 10.1021/jm800222k | Beta-3 adrenergic receptor | 2 |
| 18651730 | 10.1021/jm800222k | Canis familiaris | 2 |
| 18307290 | 10.1021/jm701324c | Beta-1 adrenergic receptor | 1 |
| 18307290 | 10.1021/jm701324c | Unchecked | 1 |
| 18307290 | 10.1021/jm701324c | Beta-2 adrenergic receptor | 1 |
| 18307290 | 10.1021/jm701324c | ADMET | 1 |
| 18752946 | 10.1016/j.bmcl.2008.08.009 | Beta-3 adrenergic receptor | 1 |
| 18752946 | 10.1016/j.bmcl.2008.08.009 | Beta-1 adrenergic receptor | 1 |
| 18651730 | 10.1021/jm800222k | Beta-1 adrenergic receptor | 1 |
| 18651730 | 10.1021/jm800222k | Unchecked | 1 |
| 18651730 | 10.1021/jm800222k | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine