Compound Detail
CHEMBL472937
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O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccnc1
Basic Information
| ChEMBL ID | CHEMBL472937 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMFXJVGXBWOXKN-HJUABUFYSA-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 9.85
EC50 1 meas. best 9.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 9.85 | 9.85 | 0.1 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 9.48 | 9.48 | 0.3 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.27 | 8.27 | 5.4 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.72 | 6.72 | 192.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.14 | nM | 9.85 | Displacement of [3H]naloxone from monocloned mu opioid receptor expressed in CHO... | 19199782 |
| Mu-type opioid receptor | EC50 | = | 0.33 | nM | 9.48 | Activity at monocloned mu opioid receptor expressed in CHO cells by [35S]GTPgamm... | 19199782 |
| Kappa-type opioid receptor | Ki | = | 5.42 | nM | 8.27 | Displacement of [3H]norBNI from monocloned kappa opioid receptor expressed in CH... | 19199782 |
| Delta-type opioid receptor | Ki | = | 191.98 | nM | 6.72 | 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 | 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