Compound Detail
CHEMBL1684584
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O=S(=O)(Nc1ccc(C[C@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
Basic Information
| ChEMBL ID | CHEMBL1684584 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CVNUDPVQPWCUGZ-BHYWQNONSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
649.8
MW (Da)
7.69
ALogP
6
HBA
3
HBD
91.3
PSA (Ų)
0.15
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.62
EC50 1 meas. best 8.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 8.08 | 8.08 | 8.3 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 6.62 | 6.62 | 242.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 6.53 | 6.53 | 297.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 8.3 | nM | 8.08 | Agonist activity at human beta3 adrenergic receptor | 21353541 |
| Beta-1 adrenergic receptor | IC50 | = | 242.0 | nM | 6.62 | Agonist activity at human beta1 adrenergic receptor | 21353541 |
| Beta-2 adrenergic receptor | IC50 | = | 297.0 | nM | 6.53 | Agonist activity at human beta2 adrenergic receptor | 21353541 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21353541 | 10.1016/j.bmcl.2010.12.087 | Beta-3 adrenergic receptor | 2 |
| 21353541 | 10.1016/j.bmcl.2010.12.087 | Beta-1 adrenergic receptor | 1 |
| 21353541 | 10.1016/j.bmcl.2010.12.087 | Beta-2 adrenergic receptor | 1 |
| 21353541 | 10.1016/j.bmcl.2010.12.087 | Cytochrome P450 3A4 | 1 |
| 21353541 | 10.1016/j.bmcl.2010.12.087 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine