Compound Detail
CHEMBL4107210
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CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1)[C@H]1Cc4ccc(C#N)c5c4[C@@]3(CCN1C)[C@H]2O5
Basic Information
| ChEMBL ID | CHEMBL4107210 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SLLRNVZTIOXEHG-IDMKRTBKSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
456.6
MW (Da)
4.22
ALogP
5
HBA
0
HBD
54.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.75
EC50 2 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.75 | 8.75 | 1.8 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.06 | 7.06 | 86.5 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.83 | 6.83 | 146.9 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 6.6 | 6.6 | 252.1 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 5.43 | 5.43 | 3710.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 1.76 | nM | 8.75 | Radioligand Dose-Displacement Binding Assay: Radioligand dose displacement assay... | - |
| Kappa-type opioid receptor | EC50 | = | 86.5 | nM | 7.06 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Mu-type opioid receptor | Ki | = | 146.95 | nM | 6.83 | Radioligand Dose-Displacement Binding Assay: Radioligand dose-displacement bindi... | - |
| Mu-type opioid receptor | EC50 | = | 252.11 | nM | 6.6 | Functional Assay: [35S]GTPgammaS functional assays were conducted using freshly ... | - |
| Delta-type opioid receptor | Ki | = | 3710.17 | nM | 5.43 | Radioligand Dose-Displacement Binding Assay: Delta-opioid Receptor Binding Assay... | - |
Data from ChEMBL 36 via Core Engine