Compound Detail
CHEMBL401334
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CS(=O)(=O)Nc1cc(CC[C@@H](O)CN[C@H](Cc2ccccc2)c2ccc(OC(F)F)cc2)ccc1O
Basic Information
| ChEMBL ID | CHEMBL401334 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQEQMQDFRYVBCZ-FYYLOGMGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
520.6
MW (Da)
4.23
ALogP
6
HBA
4
HBD
107.9
PSA (Ų)
0.25
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | Ki | 6.06 | 6.06 | 880.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | Ki | = | 880.0 | nM | 6.06 | Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 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 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine