Compound Detail
CHEMBL186236
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CCOC(=O)c1ccc(S(=O)(=O)Oc2cccc3c(C[C@@H](C)NC[C@H](O)c4cccc(NS(=O)(=O)c5cccs5)c4)c[nH]c23)cc1
Basic Information
| ChEMBL ID | CHEMBL186236 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKBLQNSAOBQMPB-PIKZIKFNSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
683.8
MW (Da)
5.23
ALogP
10
HBA
4
HBD
163.9
PSA (Ų)
0.09
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 8.92 | 8.92 | 1.2 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 8.14 | 8.14 | 7.2 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 7.24 | 7.24 | 58.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 1.2 | nM | 8.92 | Agonistic activity was determined by measuring cAMP accumulation in CHO cells ex... | 15546707 |
| Beta-2 adrenergic receptor | EC50 | = | 7.2 | nM | 8.14 | Agonistic activity was determined by measuring cAMP accumulation in CHO cells ex... | 15546707 |
| Beta-1 adrenergic receptor | EC50 | = | 58.0 | nM | 7.24 | Agonistic activity was determined by measuring cAMP accumulation in CHO cells ex... | 15546707 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15546707 | 10.1016/j.bmcl.2004.10.035 | Beta-1 adrenergic receptor | 2 |
| 15546707 | 10.1016/j.bmcl.2004.10.035 | Beta-2 adrenergic receptor | 2 |
| 15546707 | 10.1016/j.bmcl.2004.10.035 | Beta-3 adrenergic receptor | 2 |
Data from ChEMBL 36 via Core Engine