Compound Detail
CHEMBL1258597
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Basic Information
| ChEMBL ID | CHEMBL1258597 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKPXMOIIKXJFCJ-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
500.7
MW (Da)
5.09
ALogP
7
HBA
2
HBD
70.5
PSA (Ų)
0.30
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.22
EC50 1 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 7.1 | 7.1 | 79.0 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | Ki | 7.07 | 7.07 | 86.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | Ki | 6.82 | 6.82 | 150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | Ki | = | 6.0 | nM | 8.22 | Displacement of [125I]-cyanopindolol from human adrenergic beta2 receptor expres... | 20833036 |
| Beta-3 adrenergic receptor | EC50 | = | 79.0 | nM | 7.1 | Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO... | 20833036 |
| Beta-3 adrenergic receptor | Ki | = | 86.0 | nM | 7.07 | Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expres... | 20833036 |
| Beta-1 adrenergic receptor | Ki | = | 150.0 | nM | 6.82 | Displacement of [125I]-cyanopindolol from human adrenergic beta-1 receptor expre... | 20833036 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20833036 | 10.1016/j.bmcl.2010.08.039 | Beta-3 adrenergic receptor | 4 |
| 20833036 | 10.1016/j.bmcl.2010.08.039 | Beta-2 adrenergic receptor | 1 |
| 20833036 | 10.1016/j.bmcl.2010.08.039 | Beta-1 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine