Compound Detail
CHEMBL1083831
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Basic Information
| ChEMBL ID | CHEMBL1083831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYJMGBRNBMEYEY-SANMLTNESA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
5.48
ALogP
6
HBA
3
HBD
87.1
PSA (Ų)
0.24
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.44
IC50 1 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 7.44 | 7.44 | 36.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 36.0 | nM | 7.44 | Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells ass... | 20181479 |
| Beta-1 adrenergic receptor | IC50 | = | 5000.0 | nM | 5.3 | Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expres... | 20181479 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20181479 | 10.1016/j.bmcl.2010.01.130 | Beta-3 adrenergic receptor | 2 |
| 20181479 | 10.1016/j.bmcl.2010.01.130 | Beta-2 adrenergic receptor | 1 |
| 20181479 | 10.1016/j.bmcl.2010.01.130 | Beta-1 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine