Compound Detail
CHEMBL1256008
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OC(COc1ccccc1)CN(CCCN1CCOCC1)C1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
Basic Information
| ChEMBL ID | CHEMBL1256008 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDCMRWRTIJGYBH-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
587.8
MW (Da)
4.79
ALogP
9
HBA
1
HBD
74.2
PSA (Ų)
0.25
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 6.82 | 6.82 | 150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 150.0 | nM | 6.82 | Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO... | 20833036 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20833036 | 10.1016/j.bmcl.2010.08.039 | Beta-3 adrenergic receptor | 2 |
Data from ChEMBL 36 via Core Engine