Compound Detail
CHEMBL4112358
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CO[C@]12CC[C@@]3(C[C@@H]1CNCc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
Basic Information
| ChEMBL ID | CHEMBL4112358 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BULKLYPQLVOONH-VTPACTEHSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
486.7
MW (Da)
4.41
ALogP
5
HBA
2
HBD
54.0
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.18
EC50 2 meas. best 6.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.18 | 8.18 | 6.7 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.43 | 7.43 | 37.5 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.97 | 6.97 | 107.7 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 6.37 | 6.37 | 430.6 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 5.62 | 5.62 | 2425.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 6.69 | nM | 8.18 | Radioligand Dose-Displacement Binding Assay: Radioligand dose displacement assay... | - |
| Mu-type opioid receptor | Ki | = | 37.54 | nM | 7.43 | Radioligand Dose-Displacement Binding Assay: Radioligand dose-displacement bindi... | - |
| Kappa-type opioid receptor | EC50 | = | 107.71 | nM | 6.97 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Delta-type opioid receptor | EC50 | = | 430.63 | nM | 6.37 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Delta-type opioid receptor | Ki | = | 2425.67 | nM | 5.62 | Radioligand Dose-Displacement Binding Assay: Delta-opioid Receptor Binding Assay... | - |
Data from ChEMBL 36 via Core Engine