Compound Detail
CHEMBL4114020
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CC12C[C@H]3C[C@@H](N4[C@@H]5CCC[C@H]4C[C@@H](n4c(=O)c(N6CC[C@H]6C(=O)O)nc6ccccc64)C5)C[C@@H]1C[C@@H]2C3
Basic Information
| ChEMBL ID | CHEMBL4114020 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSMGRXHMHZXHMK-PPGQYDOQSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
516.7
MW (Da)
4.83
ALogP
6
HBA
1
HBD
78.7
PSA (Ų)
0.63
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.13
EC50 2 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Opioid growth factor receptor-like protein 1 CHEMBL3638334 | Ki | 8.13 | 8.13 | 7.4 | 1 |
| Opioid growth factor receptor-like protein 1 CHEMBL3638334 | EC50 | 7.29 | 7.29 | 51.1 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.81 | 6.81 | 154.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.8 | 6.8 | 159.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 6.44 | 6.44 | 363.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 5.41 | 5.41 | 3920.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Opioid growth factor receptor-like protein 1 | Ki | = | 7.44 | nM | 8.13 | In Vitro ORL-1 Receptor Binding Assay: Radioligand binding assays (screening and... | - |
| Opioid growth factor receptor-like protein 1 | EC50 | = | 51.1 | nM | 7.29 | In Vitro ORL-1 Receptor Functional Assay: ORL-1 membrane solution was prepared b... | - |
| Mu-type opioid receptor | Ki | = | 154.0 | nM | 6.81 | In Vitro Mu-Opioid Receptor Binding Assay: Radioligand binding assays were condu... | - |
| Kappa-type opioid receptor | Ki | = | 159.0 | nM | 6.8 | In Vitro Kappa-Opioid Receptor Binding Assay: Radioligand dose displacement assa... | - |
| Mu-type opioid receptor | EC50 | = | 363.0 | nM | 6.44 | In Vitro Mu-Opioid Receptor Functional Assay: [35S]GTPγS functional assays were ... | - |
| Delta-type opioid receptor | Ki | = | 3920.0 | nM | 5.41 | In Vitro Delta-Opioid Receptor Binding Assay: Radioligand dose-displacement assa... | - |
Data from ChEMBL 36 via Core Engine