Compound Detail
CHEMBL323091
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COCc1ccc(C(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c2ccc(COC)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL323091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GFZZBNMEORSAMA-VWLOTQADSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
500.6
MW (Da)
3.47
ALogP
7
HBA
4
HBD
117.1
PSA (Ų)
0.28
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | Ki | 6.01 | 6.01 | 980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | Ki | = | 980.0 | nM | 6.01 | Binding affinity against CHO cells transfected with human beta-3 adrenergic rece... | 11714605 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11714605 | 10.1016/s0960-894x(01)00628-x | Beta-3 adrenergic receptor | 2 |
| 11714605 | 10.1016/s0960-894x(01)00628-x | Adrenergic receptor beta; ADRB1 & ADRB3 | 1 |
| 11714605 | 10.1016/s0960-894x(01)00628-x | Beta-2 adrenergic receptor and beta-3 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine