Compound Detail
CHEMBL497847
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(O)c1cccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)c1
Basic Information
| ChEMBL ID | CHEMBL497847 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUVSIMUHFGGVNU-URXFXBBRSA-N |
1
Targets
1
Activities
1
Assay Types
5
PK Parameters
5
Publications
0
Known Names
Molecular Properties
437.9
MW (Da)
5.01
ALogP
4
HBA
3
HBD
78.8
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 8.15 | 8.15 | 7.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1998.0 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 2.4 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 344.81 | nM | Canis lupus familiaris |
| F | 81.0 | % | Canis lupus familiaris |
| T1/2 | 7.9 | 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 | = | 7.1 | nM | 8.15 | Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cell... | 18651730 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18651730 | 10.1021/jm800222k | Canis familiaris | 9 |
| 18651730 | 10.1021/jm800222k | Beta-3 adrenergic receptor | 2 |
| 18651730 | 10.1021/jm800222k | Unchecked | 1 |
| 18651730 | 10.1021/jm800222k | Beta-1 adrenergic receptor | 1 |
| 18651730 | 10.1021/jm800222k | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine