Compound Detail
CHEMBL66859
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Nc1ccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)cn1
Basic Information
| ChEMBL ID | CHEMBL66859 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYQULXNTIHTDSG-KRWDZBQOSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
511.4
MW (Da)
3.34
ALogP
7
HBA
4
HBD
126.6
PSA (Ų)
0.29
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.42
EC50 1 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 7.37 | 7.37 | 43.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 43.0 | nM | 7.37 | Evaluated for its agonist activity against human Beta-3 adrenergic receptor | 9873496 |
| Beta-2 adrenergic receptor | IC50 | = | 380.0 | nM | 6.42 | Evaluated for its agonist activity and the binding affinity against human Beta-2... | 9873496 |
| Beta-1 adrenergic receptor | IC50 | = | 470.0 | nM | 6.33 | Evaluated for its agonist activity and the binding affinity against human Beta-1... | 9873496 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873496 | 10.1016/s0960-894x(98)00381-3 | Beta-3 adrenergic receptor | 2 |
| 9873496 | 10.1016/s0960-894x(98)00381-3 | Beta-1 adrenergic receptor | 1 |
| 9873496 | 10.1016/s0960-894x(98)00381-3 | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine