Compound Detail
CHEMBL1907787
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CCN(CC)CC.CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(NC(=O)CNC(=O)CNC(=O)CNC(=O)C/N=C(S)/N=C2\C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)O)=C2)c1
Basic Information
| ChEMBL ID | CHEMBL1907787 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCIOFMCRKFPTQF-GDLAZBNESA-N |
| Parent Compound | CHEMBL1908851 |
| Active Moiety | CHEMBL1908851 |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
1024.0
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.04
IC50 2 meas. best 9.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | IC50 | 9.82 | 9.82 | 0.1 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 9.04 | 9.04 | 0.9 | 1 |
| Kappa-type opioid receptor CHEMBL4329 | IC50 | 8.19 | 8.19 | 6.5 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.02 | 6.8 | 96.2 | 2 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 6.2 | 6.2 | 631.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | IC50 | = | 0.15 | nM | 9.82 | Inhibitory activity against Opioid receptor kappa 1 in electrically stimulated g... | 8648612 |
| Kappa-type opioid receptor | Ki | = | 0.91 | nM | 9.04 | Binding affinity towards Opioid receptor kappa 1 in guinea pig brain | 8648612 |
| Kappa-type opioid receptor | IC50 | = | 6.5 | nM | 8.19 | Inhibitory activity against Opioid receptor kappa 1 in electrically stimulated m... | 8648612 |
| Delta-type opioid receptor | Ki | = | 96.2 | nM | 7.02 | Binding affinity towards delta-1 opioid receptor in guinea pig brain | 8648612 |
| Delta-type opioid receptor | Ki | = | 264.0 | nM | 6.58 | Binding affinity towards delta-2 opioid receptor in guinea pig brain | 8648612 |
| Mu-type opioid receptor | Ki | = | 631.0 | nM | 6.2 | Binding affinity towards Opioid receptor mu 1 in guinea pig brain | 8648612 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8648612 | 10.1021/jm950813b | Kappa-type opioid receptor | 3 |
| 8648612 | 10.1021/jm950813b | Cavia porcellus | 2 |
| 8648612 | 10.1021/jm950813b | Delta-type opioid receptor | 2 |
| 8648612 | 10.1021/jm950813b | Opioid receptors; delta & kappa | 2 |
| 8648612 | 10.1021/jm950813b | Mus musculus | 1 |
| 8648612 | 10.1021/jm950813b | Mu-type opioid receptor | 1 |
| 8648612 | 10.1021/jm950813b | Opioid receptors; mu & kappa | 1 |
Data from ChEMBL 36 via Core Engine