Compound Detail
CHEMBL271755
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CC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
Basic Information
| ChEMBL ID | CHEMBL271755 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGKLBBLQXCRDJL-HKJMSVEDSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
561.7
MW (Da)
4.10
ALogP
7
HBA
4
HBD
120.4
PSA (Ų)
0.43
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 9.04 | 9.04 | 0.9 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.6 | 7.6 | 25.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.79 | nM | 9.1 | Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cel... | 18298057 |
| Mu-type opioid receptor | Ki | = | 0.92 | nM | 9.04 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells | 18298057 |
| Delta-type opioid receptor | Ki | = | 25.29 | nM | 7.6 | Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell... | 18298057 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18298057 | 10.1021/jm701060e | Unchecked | 2 |
| 18298057 | 10.1021/jm701060e | Mu-type opioid receptor | 1 |
| 18298057 | 10.1021/jm701060e | Delta-type opioid receptor | 1 |
| 18298057 | 10.1021/jm701060e | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine