Compound Detail
CHEMBL493846
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O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccccc2c1
Basic Information
| ChEMBL ID | CHEMBL493846 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XZQMGGFIVXLGME-PTSROERVSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
496.6
MW (Da)
3.91
ALogP
5
HBA
3
HBD
82.0
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 7.53
EC50 1 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | EC50 | 9.52 | 9.52 | 0.3 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.53 | 7.53 | 29.3 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.25 | 7.25 | 55.6 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.18 | 7.18 | 65.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | EC50 | = | 0.3 | nM | 9.52 | Agonist activity at human mu-opioid receptor expressed in HEK293 cell membranes ... | 28177632 |
| Delta-type opioid receptor | Ki | = | 29.26 | nM | 7.53 | Displacement of [3H]NTI from monocloned delta opioid receptor expressed in CHO c... | 19199782 |
| Mu-type opioid receptor | Ki | = | 55.6 | nM | 7.25 | Displacement of [3H]naloxone from monocloned mu opioid receptor expressed in CHO... | 19199782 |
| Kappa-type opioid receptor | Ki | = | 65.26 | nM | 7.18 | Displacement of [3H]norBNI from monocloned kappa opioid receptor expressed in CH... | 19199782 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28177632 | 10.1021/acs.jmedchem.6b01807 | Mu-type opioid receptor | 5 |
| 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 | Mu-type opioid receptor | 1 |
| 23678887 | 10.1021/jm4004335 | Unchecked | 1 |
| 36179400 | 10.1016/j.ejmech.2022.114785 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine