Compound Detail
CHEMBL2092996
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Basic Information
| ChEMBL ID | CHEMBL2092996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKRDKFSQEPQZSX-GFCCVEGCSA-N |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
363.4
MW (Da)
2.69
ALogP
6
HBA
3
HBD
80.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.45
Ki 2 meas. best 6.43
IC50 1 meas. best 5.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL5414 | Ki | 6.43 | 6.43 | 371.5 | 1 |
| Beta-1 adrenergic receptor CHEMBL5471 | Ki | 5.94 | 5.94 | 1148.2 | 1 |
| Thromboxane A2 receptor CHEMBL2069 | IC50 | 5.61 | 5.61 | 2454.7 | 1 |
| Beta-2 adrenergic receptor CHEMBL5414 | EC50 | 5.45 | 5.45 | 3548.1 | 1 |
| Beta-1 adrenergic receptor CHEMBL5471 | EC50 | 5.22 | 5.22 | 6025.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | Ki | = | 371.54 | nM | 6.43 | Binding affinity against Beta-2 adrenergic receptor in guinea pig lung membranes | 1346651 |
| Beta-1 adrenergic receptor | Ki | = | 1148.15 | nM | 5.94 | Binding affinity against Beta-1 adrenergic receptor in guinea pig left ventricle | 1346651 |
| Thromboxane A2 receptor | IC50 | = | 2454.71 | nM | 5.61 | Inhibitory activity against U-46,619-induced responses in human platelet aggrega... | 1346651 |
| Beta-2 adrenergic receptor | EC50 | = | 3548.13 | nM | 5.45 | Inhibitory activity against Beta-2 adrenergic receptor in guinea pig trachea | 1346651 |
| Beta-1 adrenergic receptor | EC50 | = | 6025.6 | nM | 5.22 | Inhibitory activity against Beta-1 adrenergic receptor in guinea pig atria | 1346651 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1346651 | 10.1021/jm00081a007 | Beta-2 adrenergic receptor | 4 |
| 1346651 | 10.1021/jm00081a007 | Beta-1 adrenergic receptor | 4 |
| 1346651 | 10.1021/jm00081a007 | Thromboxane A2 receptor | 2 |
| 1346651 | 10.1021/jm00081a007 | Homo sapiens | 1 |
| 1346651 | 10.1021/jm00081a007 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine