Compound Detail
CHEMBL514781
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O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccccn1
Basic Information
| ChEMBL ID | CHEMBL514781 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHRWXABMYGAAGY-HFPFUKKDSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
447.5
MW (Da)
2.15
ALogP
6
HBA
3
HBD
94.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.58
EC50 1 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 8.58 | 8.58 | 2.6 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 7.62 | 7.62 | 23.9 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.19 | 7.19 | 64.5 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.65 | 6.65 | 222.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 2.65 | nM | 8.58 | Displacement of [3H]naloxone from monocloned mu opioid receptor expressed in CHO... | 19199782 |
| Mu-type opioid receptor | EC50 | = | 23.9 | nM | 7.62 | Activity at monocloned mu opioid receptor expressed in CHO cells by [35S]GTPgamm... | 19199782 |
| Delta-type opioid receptor | Ki | = | 64.46 | nM | 7.19 | Displacement of [3H]NTI from monocloned delta opioid receptor expressed in CHO c... | 19199782 |
| Kappa-type opioid receptor | Ki | = | 222.58 | nM | 6.65 | Displacement of [3H]norBNI from monocloned kappa opioid receptor expressed in CH... | 19199782 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19199782 | 10.1021/jm801272c | Mu-type opioid receptor | 4 |
| 19199782 | 10.1021/jm801272c | Unchecked | 2 |
| 19199782 | 10.1021/jm801272c | Mus musculus | 1 |
| 19199782 | 10.1021/jm801272c | Kappa-type opioid receptor | 1 |
| 19199782 | 10.1021/jm801272c | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine