Compound Detail
CHEMBL72169
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Basic Information
| ChEMBL ID | CHEMBL72169 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVBIXDIVUVDTEU-CABCVRRESA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
378.5
MW (Da)
2.51
ALogP
6
HBA
3
HBD
91.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.12
EC50 1 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 6.2 | 6.2 | 630.0 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | Ki | 6.12 | 6.12 | 760.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | Ki | 5.89 | 5.89 | 1300.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 630.0 | nM | 6.2 | Compound was tested for its ability to stimulate adenylyl cyclase activity in CH... | - |
| Beta-3 adrenergic receptor | Ki | = | 760.0 | nM | 6.12 | Compound was tested for its binding affinity against beta3 adrenergic receptor i... | - |
| Beta-1 adrenergic receptor | Ki | = | 1300.0 | nM | 5.89 | Compound was tested for its binding affinity against Beta-1 adrenergic receptor ... | - |
| Beta-2 adrenergic receptor | Ki | = | 1600.0 | nM | 5.8 | Compound was tested for its binding affinity against beta2 adrenergic receptor i... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00417-9 | Beta-3 adrenergic receptor | 3 |
| - | 10.1016/0960-894X(96)00417-9 | Beta-1 adrenergic receptor | 1 |
| - | 10.1016/0960-894X(96)00417-9 | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine