Compound Detail
CHEMBL4107470
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COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4CSc4nc6ccccc6s4)[C@@H](C2)N(C)CC[C@]315
Basic Information
| ChEMBL ID | CHEMBL4107470 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFKQYHWQDZXKGP-RIWDBKMTSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
520.7
MW (Da)
5.54
ALogP
7
HBA
0
HBD
43.8
PSA (Ų)
0.41
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.3
Ki 3 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.34 | 7.34 | 45.5 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.83 | 6.83 | 148.8 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.5 | 6.5 | 317.9 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 6.3 | 6.3 | 502.7 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 6.25 | 6.25 | 555.6 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.24 | 6.24 | 576.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 45.49 | nM | 7.34 | Radioligand Dose-Displacement Binding Assay: Radioligand dose displacement assay... | - |
| Mu-type opioid receptor | Ki | = | 148.85 | nM | 6.83 | Radioligand Dose-Displacement Binding Assay: Radioligand dose-displacement bindi... | - |
| Delta-type opioid receptor | Ki | = | 317.88 | nM | 6.5 | Radioligand Dose-Displacement Binding Assay: Delta-opioid Receptor Binding Assay... | - |
| Mu-type opioid receptor | EC50 | = | 502.68 | nM | 6.3 | Functional Assay: [35S]GTPgammaS functional assays were conducted using freshly ... | - |
| Delta-type opioid receptor | EC50 | = | 555.58 | nM | 6.25 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Kappa-type opioid receptor | EC50 | = | 576.79 | nM | 6.24 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
Data from ChEMBL 36 via Core Engine