Compound Detail
CHEMBL3275472
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Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(CCc2ccccc2)CC[C@@]341
Basic Information
| ChEMBL ID | CHEMBL3275472 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXKJGGVENHTVBF-JFDOVZFRSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
375.5
MW (Da)
2.81
ALogP
4
HBA
2
HBD
52.9
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Opioid receptor CHEMBL2094129 | IC50 | 8.38 | 7.63 | 4.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Opioid receptor | IC50 | = | 4.2 | nM | 8.38 | Displacement of [3H]-naloxone from rat opioid receptor after 30 mins by liquid s... | 207868 |
| Opioid receptor | IC50 | = | 133.0 | nM | 6.88 | Displacement of [3H]-naloxone from rat opioid receptor after 30 mins by liquid s... | 207868 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 207868 | 10.1021/jm00203a002 | Opioid receptor | 3 |
| 207868 | 10.1021/jm00203a002 | Mus musculus | 3 |
Data from ChEMBL 36 via Core Engine