Compound Detail
CHEMBL134067
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CCC[C@]12c3c4ccc(OC)c3O[C@@]1(C)C(=O)C=C[C@@]2(OCCCc1ccccc1)C(NC)C4
Basic Information
| ChEMBL ID | CHEMBL134067 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JIZBEENYXGKATF-PCYNRASCSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
461.6
MW (Da)
4.56
ALogP
5
HBA
1
HBD
56.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 9.21 | 9.21 | 0.6 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.2 | 8.2 | 6.3 | 1 |
| Kappa-type opioid receptor CHEMBL3614 | Ki | 7.6 | 7.6 | 25.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.62 | nM | 9.21 | Binding affinity against Opioid receptor mu 1 isolated from rat brain membrane w... | 12954070 |
| Delta-type opioid receptor | Ki | = | 6.33 | nM | 8.2 | Binding affinity against Opioid receptor delta 1 isolated from rat brain membran... | 12954070 |
| Kappa-type opioid receptor | Ki | = | 25.0 | nM | 7.6 | 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