Compound Detail
CHEMBL162711
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O=C1N=c2cccc(OC[C@@H](O)CNC3CCN(c4ccc(CC5SC(=O)NC5=O)cc4)CC3)c2=N1
Basic Information
| ChEMBL ID | CHEMBL162711 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CVADJTKHXFHXCN-YMXDCFFPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
509.6
MW (Da)
0.95
ALogP
8
HBA
3
HBD
132.7
PSA (Ų)
0.46
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 7.68 | 7.68 | 21.0 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 7.62 | 7.62 | 24.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-1 adrenergic receptor | EC50 | = | 21.0 | nM | 7.68 | Agonistic activity as cAMP accumulation in CHO cells expressing human beta-1-adr... | 11277513 |
| Beta-3 adrenergic receptor | EC50 | = | 24.0 | nM | 7.62 | Agonistic activity as cAMP accumulation in CHO cells expressing human beta-3-and... | 11277513 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11277513 | 10.1016/s0960-894x(01)00063-4 | Beta-3 adrenergic receptor | 2 |
| 11277513 | 10.1016/s0960-894x(01)00063-4 | Beta-1 adrenergic receptor | 2 |
| 11277513 | 10.1016/s0960-894x(01)00063-4 | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine