Compound Detail
CHEMBL3085260
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COc1ccc2c3c1O[C@H]1[C@@H](O[C@@H]4O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]4O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
Basic Information
| ChEMBL ID | CHEMBL3085260 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRWVOYRJXPDBPM-ORHKCICJSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
475.5
MW (Da)
-0.58
ALogP
9
HBA
4
HBD
138.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 7.07 | 6.155 | 85.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 85.0 | nM | 7.07 | mu-1 receptor binding affinity in rat brain by 3H [d-Ala2, d-Leu5] enkephalin di... | 12643945 |
| Mu-type opioid receptor | Ki | = | 5702.0 | nM | 5.24 | 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 | Mus musculus | 3 |
| 12643945 | 10.1016/s0960-894x(03)00056-8 | Mu-type opioid receptor | 2 |
Data from ChEMBL 36 via Core Engine