Compound Detail
CHEMBL553032
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Br.CO[C@@]12CCC(=O)[C@@H]3Oc4c(OCc5ccccc5)ccc5c4[C@@]31CCN(C)C2C5
Basic Information
| ChEMBL ID | CHEMBL553032 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGFKOQUOSNDLDJ-PYIQNKRYSA-N |
| Parent Compound | CHEMBL1194634 |
| Active Moiety | CHEMBL1194634 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
3.27
ALogP
5
HBA
0
HBD
48.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Opioid receptor CHEMBL2094129 | IC50 | 9.1 | 8.575 | 0.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Opioid receptor | IC50 | = | 0.8 | nM | 9.1 | Concentration for 50% inhibition of [3H]naloxone (1 M) binding to opioid recepto... | 6094809 |
| Opioid receptor | IC50 | = | 9.0 | nM | 8.05 | Concentration for 50% inhibition of [3H]naloxone (1 M) binding to opioid recepto... | 6094809 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6094809 | 10.1021/jm00378a009 | Opioid receptor | 3 |
| 6094809 | 10.1021/jm00378a009 | Mus musculus | 2 |
| 6094809 | 10.1021/jm00378a009 | Oryctolagus cuniculus | 2 |
Data from ChEMBL 36 via Core Engine