Compound Detail
CHEMBL4114584
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CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1)[C@H]1Cc4ccc(CC(O)CO)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
Basic Information
| ChEMBL ID | CHEMBL4114584 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DNZIHUHZJDFVAD-JVYJWSHXSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
545.7
MW (Da)
4.02
ALogP
6
HBA
2
HBD
71.4
PSA (Ų)
0.47
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.83
Ki 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.0 | 8.0 | 10.1 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.83 | 6.83 | 147.9 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.58 | 6.58 | 261.2 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 6.05 | 6.05 | 893.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 10.06 | nM | 8.0 | Radioligand Dose-Displacement Binding Assay: Radioligand dose displacement assay... | - |
| Kappa-type opioid receptor | EC50 | = | 147.9 | nM | 6.83 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Mu-type opioid receptor | Ki | = | 261.23 | nM | 6.58 | Radioligand Dose-Displacement Binding Assay: Radioligand dose-displacement bindi... | - |
| Mu-type opioid receptor | EC50 | = | 893.38 | nM | 6.05 | Functional Assay: [35S]GTPgammaS functional assays were conducted using freshly ... | - |
Data from ChEMBL 36 via Core Engine