Compound Detail
CHEMBL186196
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CCOc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
Basic Information
| ChEMBL ID | CHEMBL186196 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPWOVHXZFXEIOB-VGSWGCGISA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
499.7
MW (Da)
4.68
ALogP
6
HBA
4
HBD
103.5
PSA (Ų)
0.24
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 9.0 | 9.0 | 1.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 8.11 | 8.11 | 7.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 1.0 | nM | 9.0 | Agonistic activity was determined by measuring cAMP accumulation in CHO cells ex... | 15546707 |
| Beta-2 adrenergic receptor | EC50 | = | 7.7 | nM | 8.11 | 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