Compound Detail
CHEMBL2112839
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CN1CCC23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)CC[C@H]3[C@H]1C5
Basic Information
| ChEMBL ID | CHEMBL2112839 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSUSABDLTYJUKQ-CDPCVGQFSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
463.5
MW (Da)
-0.66
ALogP
9
HBA
5
HBD
149.2
PSA (Ų)
0.39
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 9.6 | 8.92 | 0.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.25 | nM | 9.6 | mu-1 receptor binding affinity in rat brain by 3H [d-Ala2, d-Leu5] enkephalin di... | 12643945 |
| Mu-type opioid receptor | Ki | = | 5.7 | nM | 8.24 | mu-2 receptor binding affinity in rat brain by 3H [d-Ala2, (N-Me)Phe4, Gly5-ol] ... | 12643945 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12643945 | 10.1016/s0960-894x(03)00056-8 | Mu-type opioid receptor | 2 |
| 12643945 | 10.1016/s0960-894x(03)00056-8 | Mus musculus | 2 |
Data from ChEMBL 36 via Core Engine