Compound Detail
CHEMBL5401204
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O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc[n+](Cc2ccccc2)cc1.[Br-]
Basic Information
| ChEMBL ID | CHEMBL5401204 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JAMNTSJPZFKITJ-XPIIVLSASA-N |
| Parent Compound | CHEMBL5498647 |
| Active Moiety | CHEMBL5498647 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
538.7
MW (Da)
3.09
ALogP
5
HBA
3
HBD
85.9
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 8.46 | 8.46 | 3.5 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.46 | 8.46 | 3.5 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.14 | 6.14 | 722.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 3.46 | nM | 8.46 | Binding affinity to KOR (unknown origin) assessed as inhibition constant | 36179400 |
| Mu-type opioid receptor | Ki | = | 3.46 | nM | 8.46 | Binding affinity to MOR (unknown origin) assessed as inhibition constant by radi... | 36179400 |
| Delta-type opioid receptor | Ki | = | 722.0 | nM | 6.14 | Binding affinity to human DOR assessed as inhibition constant | 36179400 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36179400 | 10.1016/j.ejmech.2022.114785 | Kappa-type opioid receptor | 1 |
| 36179400 | 10.1016/j.ejmech.2022.114785 | Mu-type opioid receptor | 1 |
| 36179400 | 10.1016/j.ejmech.2022.114785 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine