Compound Detail
CHEMBL92665
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C[N+](C)(C)Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5.[I-]
Basic Information
| ChEMBL ID | CHEMBL92665 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYODZNRRRUZOCU-RLCBAZDTSA-N |
| Parent Compound | CHEMBL1179668 |
| Active Moiety | CHEMBL1179668 |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
3.78
ALogP
4
HBA
3
HBD
68.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3614 | Ki | 9.45 | 9.45 | 0.4 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.89 | 7.89 | 12.8 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 7.11 | 7.11 | 78.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 0.7 | nM | Cavia porcellus |
| Ke | 4.0 | nM | Cavia porcellus |
| Ke | - | - | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.354 | nM | 9.45 | Binding affinity on HEK293 cells transiently transfected with plasmids encoding ... | 10893314 |
| Mu-type opioid receptor | Ki | = | 12.8 | nM | 7.89 | Binding affinity on HEK293 cells transiently transfected with plasmids encoding ... | 10893314 |
| Delta-type opioid receptor | Ki | = | 78.4 | nM | 7.11 | Binding affinity on HEK293 cells transiently transfected with plasmids encoding ... | 10893314 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10893314 | 10.1021/jm0000665 | Kappa-type opioid receptor | 3 |
| 10893314 | 10.1021/jm0000665 | Mu-type opioid receptor | 3 |
| 10893314 | 10.1021/jm0000665 | Delta-type opioid receptor | 3 |
| 10893314 | 10.1021/jm0000665 | Unchecked | 2 |
| 10893314 | 10.1021/jm0000665 | Opioid receptors; mu & kappa | 1 |
| 10893314 | 10.1021/jm0000665 | Opioid receptors; delta & kappa | 1 |
Data from ChEMBL 36 via Core Engine