Compound Detail
CHEMBL4106544
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COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4CSc4nc6ccccc6s4)[C@@H](C2)N(CC2CC2)CC[C@]315
Basic Information
| ChEMBL ID | CHEMBL4106544 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FSKVJNNDFYMKCF-QWEWFXQASA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
560.8
MW (Da)
6.32
ALogP
7
HBA
0
HBD
43.8
PSA (Ų)
0.32
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.1
EC50 2 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.3 | 7.3 | 50.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.2 | 7.2 | 63.8 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 6.67 | 6.67 | 211.4 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.33 | 6.33 | 468.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 8.03 | nM | 8.1 | Radioligand Dose-Displacement Binding Assay: Radioligand dose displacement assay... | - |
| Mu-type opioid receptor | Ki | = | 49.98 | nM | 7.3 | Radioligand Dose-Displacement Binding Assay: Radioligand dose-displacement bindi... | - |
| Kappa-type opioid receptor | EC50 | = | 63.79 | nM | 7.2 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Delta-type opioid receptor | EC50 | = | 211.43 | nM | 6.67 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Delta-type opioid receptor | Ki | = | 468.09 | nM | 6.33 | Radioligand Dose-Displacement Binding Assay: Delta-opioid Receptor Binding Assay... | - |
Data from ChEMBL 36 via Core Engine