Compound Detail
CHEMBL584792
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C=CCN1CC[C@]23c4c5ccc(OC(=O)C(C)CCCCCCC(C)C(=O)Oc6ccc7c(c6)[C@@]68CCCC[C@H]6C(C7)N(CC6CCC6)CC8)c4O[C@H]2CCC[C@H]3C1C5
Basic Information
| ChEMBL ID | CHEMBL584792 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FRVHDLURGWMQBI-QFWVTEBQSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
803.1
MW (Da)
10.28
ALogP
7
HBA
0
HBD
68.3
PSA (Ų)
0.08
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.47 | 8.47 | 3.4 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.43 | 8.43 | 3.7 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.89 | 6.89 | 130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 3.4 | nM | 8.47 | Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cel... | 19634902 |
| Mu-type opioid receptor | Ki | = | 3.7 | nM | 8.43 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells a... | 19634902 |
| Delta-type opioid receptor | Ki | = | 130.0 | nM | 6.89 | Displacement of [3H]naltrindole from human delta opioid receptor expressed in CH... | 19634902 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19634902 | 10.1021/jm900379p | Mu-type opioid receptor | 1 |
| 19634902 | 10.1021/jm900379p | Delta-type opioid receptor | 1 |
| 19634902 | 10.1021/jm900379p | Kappa-type opioid receptor | 1 |
| 19634902 | 10.1021/jm900379p | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine