Compound Detail
CHEMBL4115091
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CO[C@]12CC[C@@]3(C[C@@H]1COc1ccc(-n4ccnc4)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
Basic Information
| ChEMBL ID | CHEMBL4115091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NILYQWCAXZIPIK-SNYCAXESSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
4.10
ALogP
7
HBA
1
HBD
69.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.03
Ki 3 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.38 | 8.38 | 4.2 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 8.03 | 8.03 | 9.3 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.44 | 7.44 | 36.5 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.37 | 7.37 | 43.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 7.12 | 7.12 | 75.3 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.89 | 6.89 | 129.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 4.18 | nM | 8.38 | Radioligand Dose-Displacement Binding Assay: Radioligand dose displacement assay... | - |
| Mu-type opioid receptor | EC50 | = | 9.32 | nM | 8.03 | Functional Assay: [35S]GTPgammaS functional assays were conducted using freshly ... | - |
| Mu-type opioid receptor | Ki | = | 36.46 | nM | 7.44 | Radioligand Dose-Displacement Binding Assay: Radioligand dose-displacement bindi... | - |
| Delta-type opioid receptor | Ki | = | 43.05 | nM | 7.37 | Radioligand Dose-Displacement Binding Assay: Delta-opioid Receptor Binding Assay... | - |
| Delta-type opioid receptor | EC50 | = | 75.3 | nM | 7.12 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Kappa-type opioid receptor | EC50 | = | 129.34 | nM | 6.89 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
Data from ChEMBL 36 via Core Engine