Compound Detail
CHEMBL3941054
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O=C(O)[C@@H]1CCN1c1nc2ccccc2n([C@H]2C[C@H]3CCC[C@@H](C2)N3[C@@H]2C[C@@H]3CCCC[C@@H](C3)C2)c1=O
Basic Information
| ChEMBL ID | CHEMBL3941054 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZELGCSSWSLNFRN-AMQYXGMJSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
504.7
MW (Da)
4.98
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 8.42
EC50 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Opioid growth factor receptor-like protein 1 CHEMBL3638334 | Ki | 8.42 | 8.42 | 3.8 | 1 |
| Opioid growth factor receptor-like protein 1 CHEMBL3638334 | EC50 | 7.92 | 7.92 | 12.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.07 | 7.07 | 86.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.89 | 6.89 | 128.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 4.9 | 4.9 | 12500.0 | 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 | = | 3.78 | nM | 8.42 | In Vitro ORL-1 Receptor Binding Assay: Radioligand binding assays (screening and... | - |
| Opioid growth factor receptor-like protein 1 | EC50 | = | 12.0 | nM | 7.92 | In Vitro ORL-1 Receptor Functional Assay: ORL-1 membrane solution was prepared b... | - |
| Kappa-type opioid receptor | Ki | = | 86.0 | nM | 7.07 | In Vitro Kappa-Opioid Receptor Binding Assay: Radioligand dose displacement assa... | - |
| Mu-type opioid receptor | Ki | = | 128.0 | nM | 6.89 | In Vitro Mu-Opioid Receptor Binding Assay: Radioligand binding assays were condu... | - |
| Delta-type opioid receptor | Ki | = | 12500.0 | nM | 4.9 | In Vitro Delta-Opioid Receptor Binding Assay: Radioligand dose-displacement assa... | - |
Data from ChEMBL 36 via Core Engine