Compound Detail
CHEMBL250553
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CS(=O)(=O)Nc1cc(C[C@H](O)CN[C@H](Cc2ccccc2)c2ccc(OC(F)F)c(OC(F)F)c2)ccc1O
Basic Information
| ChEMBL ID | CHEMBL250553 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FELOGKHNKMHLIR-VQTJNVASSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
572.6
MW (Da)
4.44
ALogP
7
HBA
4
HBD
117.1
PSA (Ų)
0.17
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 6.99 | 6.99 | 102.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | Ki | 6.16 | 6.16 | 690.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | Ki | = | 19.0 | nM | 7.72 | Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 rece... | 17533126 |
| Beta-2 adrenergic receptor | Ki | = | 102.0 | nM | 6.99 | Displacement of [125I]iodocyanopindolol from human cloned adrenergic beta-2 rece... | 17533126 |
| Beta-1 adrenergic receptor | Ki | = | 690.0 | nM | 6.16 | Displacement of [125I]iodocyanopindolol from human cloned adrenergic beta-1 rece... | 17533126 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17533126 | 10.1016/j.bmcl.2007.05.030 | Beta-3 adrenergic receptor | 2 |
| 17533126 | 10.1016/j.bmcl.2007.05.030 | Beta-1 adrenergic receptor | 2 |
| 17533126 | 10.1016/j.bmcl.2007.05.030 | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine