Compound Detail
CHEMBL401068
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CCOP(=O)(OCC)c1ccc(NC(=O)[C@@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c2ccc(OC)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL401068 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJWRYRBQCVSBIF-YTMVLYRLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
635.7
MW (Da)
3.84
ALogP
10
HBA
5
HBD
172.5
PSA (Ų)
0.12
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | Ki | 7.03 | 7.03 | 93.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | Ki | = | 93.0 | nM | 7.03 | Agonist activity at Homo sapiens (human) beta3 adrenoreceptor | 21170122 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17533126 | 10.1016/j.bmcl.2007.05.030 | African green monkey | 3 |
| 17533126 | 10.1016/j.bmcl.2007.05.030 | ADMET | 1 |
| 21170122 | 10.1007/s00044-009-9257-x | Beta-3 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine