Compound Detail
CHEMBL472105
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CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)cc2)ccc1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL472105 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJQYLEOYVGHTNH-VWLOTQADSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
4.08
ALogP
6
HBA
4
HBD
125.0
PSA (Ų)
0.27
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 30.0 | nM | 7.52 | Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO... | 18553954 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18553954 | 10.1021/jm8000345 | Beta-3 adrenergic receptor | 2 |
| 18553954 | 10.1021/jm8000345 | Unchecked | 2 |
| 18553954 | 10.1021/jm8000345 | Beta-1 adrenergic receptor | 1 |
| 18553954 | 10.1021/jm8000345 | Beta-2 adrenergic receptor | 1 |
| 18553954 | 10.1021/jm8000345 | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine