Compound Detail
CHEMBL2088197
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Basic Information
| ChEMBL ID | CHEMBL2088197 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CEVVMMPBOCCERE-QFIPXVFZSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
394.5
MW (Da)
3.19
ALogP
4
HBA
4
HBD
81.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.35
IC50 1 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL5414 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 7.35 | 7.35 | 45.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | Ki | 6.74 | 6.74 | 183.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | IC50 | = | 3.9 | nM | 8.41 | Agonist activity at beta2-adrenoceptor in guinea-pig tracheal-strip assessed as ... | 22932315 |
| Beta-2 adrenergic receptor | Ki | = | 45.0 | nM | 7.35 | Binding affinity to human beta2-adrenoceptor by radioligand binding assay | 22932315 |
| Beta-1 adrenergic receptor | Ki | = | 183.0 | nM | 6.74 | Binding affinity to human beta1-adrenoceptor by radioligand binding assay | 22932315 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22932315 | 10.1016/j.bmcl.2012.07.096 | Beta-2 adrenergic receptor | 3 |
| 22932315 | 10.1016/j.bmcl.2012.07.096 | Beta-1 adrenergic receptor | 1 |
| 22932315 | 10.1016/j.bmcl.2012.07.096 | Unchecked | 1 |
| 22932315 | 10.1016/j.bmcl.2012.07.096 | Rhesus monkey | 1 |
Data from ChEMBL 36 via Core Engine