Compound Detail
CHEMBL1085693
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Basic Information
| ChEMBL ID | CHEMBL1085693 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJXHMWHTAMWFJD-NRFANRHFSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
401.5
MW (Da)
3.08
ALogP
5
HBA
4
HBD
102.9
PSA (Ų)
0.34
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.96
EC50 1 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 6.55 | 6.55 | 283.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 5.07 | 5.07 | 8600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 283.0 | nM | 6.55 | Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells ass... | 20181479 |
| Beta-2 adrenergic receptor | IC50 | = | 1100.0 | nM | 5.96 | Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expres... | 20181479 |
| Beta-1 adrenergic receptor | IC50 | = | 8600.0 | nM | 5.07 | 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