Compound Detail
CHEMBL521854
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O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccccc2cn1
Basic Information
| ChEMBL ID | CHEMBL521854 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IZOHFCRCMJBTBF-XAWVUDGWSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
3.30
ALogP
6
HBA
3
HBD
94.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 10.0
EC50 1 meas. best 9.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 10.0 | 10.0 | 0.1 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 9.57 | 9.57 | 0.3 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 8.46 | 8.46 | 3.5 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.81 | 7.81 | 15.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.1 | nM | 10.0 | Displacement of [3H]naloxone from monocloned mu opioid receptor expressed in CHO... | 19199782 |
| Mu-type opioid receptor | EC50 | = | 0.27 | nM | 9.57 | Activity at monocloned mu opioid receptor expressed in CHO cells by [35S]GTPgamm... | 19199782 |
| Kappa-type opioid receptor | Ki | = | 1.58 | nM | 8.8 | Displacement of [3H]norBNI from monocloned kappa opioid receptor expressed in CH... | 19199782 |
| Mu-type opioid receptor | Ki | = | 3.5 | nM | 8.46 | Antagonist activity at mu-opioid receptor in rat thalamus membrane assessed as i... | 38544305 |
| Delta-type opioid receptor | Ki | = | 15.42 | nM | 7.81 | Displacement of [3H]NTI from monocloned delta opioid receptor expressed in CHO c... | 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 | Kappa-type opioid receptor | 1 |
| 19199782 | 10.1021/jm801272c | Delta-type opioid receptor | 1 |
| 19199782 | 10.1021/jm801272c | Mus musculus | 1 |
| 38544305 | 10.1021/acs.jmedchem.4c00139 | Mu-type opioid receptor | 1 |
| 38544305 | 10.1021/acs.jmedchem.4c00139 | ATP-dependent translocase ABCB1 | 1 |
| 38544305 | 10.1021/acs.jmedchem.4c00139 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine