Compound Detail
CHEMBL115538
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COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2cccc(C)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL115538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUKJGKBIYJOSDH-AHWVRZQESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
3.26
ALogP
7
HBA
5
HBD
137.0
PSA (Ų)
0.26
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | Ki | 7.21 | 7.21 | 61.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | Ki | = | 61.0 | nM | 7.21 | Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells | 15177466 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15177466 | 10.1016/j.bmcl.2004.04.074 | Beta-3 adrenergic receptor | 1 |
| 15177466 | 10.1016/j.bmcl.2004.04.074 | Adrenergic receptor beta; ADRB1 & ADRB3 | 1 |
| 15177466 | 10.1016/j.bmcl.2004.04.074 | Beta-2 adrenergic receptor and beta-3 adrenergic receptor | 1 |
| 15177466 | 10.1016/j.bmcl.2004.04.074 | Beta-1 adrenergic receptor | 1 |
| 15177466 | 10.1016/j.bmcl.2004.04.074 | Cavia porcellus | 1 |
| 15177466 | 10.1016/j.bmcl.2004.04.074 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine