Compound Detail
CHEMBL319186
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CS(=O)(=O)Nc1cc([C@@H](O)CN[C@H](Cc2ccccc2)c2ccc(CC(N)=O)cc2)ccc1O
Basic Information
| ChEMBL ID | CHEMBL319186 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPCMUCQPFCDFRH-QPPBQGQZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
483.6
MW (Da)
2.40
ALogP
6
HBA
5
HBD
141.8
PSA (Ų)
0.27
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | Ki | 7.13 | 7.13 | 74.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | Ki | = | 74.0 | nM | 7.13 | Binding affinity to CHO cells expressing the cloned human beta-3 adrenergic rece... | 11714606 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11714606 | 10.1016/s0960-894x(01)00629-1 | Beta-3 adrenergic receptor | 2 |
| 11714606 | 10.1016/s0960-894x(01)00629-1 | Beta-2 adrenergic receptor and beta-3 adrenergic receptor | 1 |
| 11714606 | 10.1016/s0960-894x(01)00629-1 | Adrenergic receptor beta; ADRB1 & ADRB3 | 1 |
Data from ChEMBL 36 via Core Engine