Compound Detail
CHEMBL3759489
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CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)c2[nH]c4ccccc4c2C[C@@]3(CCCc2ccccc2)[C@H]1C5
Basic Information
| ChEMBL ID | CHEMBL3759489 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIPLMTRDNJBQQR-XQSZSLLBSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
490.6
MW (Da)
6.24
ALogP
3
HBA
2
HBD
48.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.06
Ki 2 meas. best 8.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | EC50 | 9.06 | 9.06 | 0.9 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.71 | 8.71 | 1.9 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.99 | 7.99 | 10.2 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 7.35 | 7.35 | 45.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | EC50 | = | 0.87 | nM | 9.06 | Partial agonist activity at delta opioid receptor (unknown origin) assessed as [... | 26656913 |
| Delta-type opioid receptor | Ki | = | 1.95 | nM | 8.71 | Binding affinity at delta opioid receptor (unknown origin) | 26656913 |
| Mu-type opioid receptor | Ki | = | 10.2 | nM | 7.99 | Binding affinity at mu opioid receptor (unknown origin) | 26656913 |
| Mu-type opioid receptor | EC50 | = | 45.1 | nM | 7.35 | Agonist activity at mu opioid receptor (unknown origin) assessed as [35S]GTPgamm... | 26656913 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26656913 | 10.1016/j.ejmech.2015.11.028 | Mu-type opioid receptor | 2 |
| 26656913 | 10.1016/j.ejmech.2015.11.028 | Delta-type opioid receptor | 2 |
Data from ChEMBL 36 via Core Engine