Compound Detail
CHEMBL3291216
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CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(OCCF)C=C[C@@]3(C[C@@H]2[C@@](C)(O)CCc2ccccc2)[C@H]1C5
Basic Information
| ChEMBL ID | CHEMBL3291216 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROMGPBJZBHIHQL-AVDVSKEWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
505.6
MW (Da)
4.34
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.55
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 10.1 | 10.1 | 0.1 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 10.0 | 10.0 | 0.1 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 9.31 | 9.31 | 0.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.08 | nM | 10.1 | Binding affinity to human cloned kappa opioid receptor expressed in HEK293 cells... | 24933507 |
| Mu-type opioid receptor | Ki | = | 0.1 | nM | 10.0 | Binding affinity to human cloned mu opioid receptor expressed in CHO cells by ra... | 24933507 |
| Delta-type opioid receptor | Ki | = | 0.49 | nM | 9.31 | Binding affinity to human cloned delta opioid receptor expressed in CHO cells by... | 24933507 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24933507 | 10.1021/jm500503k | Kappa-type opioid receptor | 2 |
| 24933507 | 10.1021/jm500503k | Delta-type opioid receptor | 2 |
| 24933507 | 10.1021/jm500503k | Mu-type opioid receptor | 2 |
Data from ChEMBL 36 via Core Engine