Compound Detail
CHEMBL1078749
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Basic Information
| ChEMBL ID | CHEMBL1078749 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BRXXHSMZWQFXJQ-LJAQVGFWSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
465.6
MW (Da)
4.98
ALogP
4
HBA
3
HBD
74.2
PSA (Ų)
0.27
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.4
EC50 1 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 7.43 | 7.43 | 37.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 37.0 | nM | 7.43 | Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells ass... | 20181479 |
| Beta-2 adrenergic receptor | IC50 | = | 400.0 | nM | 6.4 | Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expres... | 20181479 |
| Beta-1 adrenergic receptor | IC50 | = | 4000.0 | nM | 5.4 | 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