Compound Detail
CHEMBL337272
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CCC[C@@]12c3c(ccc(OC)c3OC)CC(NC)[C@]1(OCCCc1ccccc1)C=CC(=O)[C@H]2C
Basic Information
| ChEMBL ID | CHEMBL337272 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FMSQTVFOKMCRNQ-ZMXNWCQNSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
5.05
ALogP
5
HBA
1
HBD
56.8
PSA (Ų)
0.49
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 9.19 | 9.19 | 0.7 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 9.12 | 9.12 | 0.8 | 1 |
| Kappa-type opioid receptor CHEMBL3614 | Ki | 8.65 | 8.65 | 2.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.65 | nM | 9.19 | Binding affinity against Opioid receptor mu 1 isolated from rat brain membrane w... | 12954070 |
| Delta-type opioid receptor | Ki | = | 0.76 | nM | 9.12 | Binding affinity against Opioid receptor delta 1 isolated from rat brain membran... | 12954070 |
| Kappa-type opioid receptor | Ki | = | 2.26 | nM | 8.65 | Binding affinity against Opioid receptor kappa 1 isolated from rat brain membran... | 12954070 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12954070 | 10.1021/jm030878b | Mus musculus | 3 |
| 12954070 | 10.1021/jm030878b | Mu-type opioid receptor | 1 |
| 12954070 | 10.1021/jm030878b | Delta-type opioid receptor | 1 |
| 12954070 | 10.1021/jm030878b | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine