Compound Detail
CHEMBL214104
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CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(C(=O)NCCc4ccc(-c5ccccc5)cc4)cc31)[C@@H]2C
Basic Information
| ChEMBL ID | CHEMBL214104 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJLHXZHRLFSESI-BCKRZPPTSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
506.7
MW (Da)
6.29
ALogP
3
HBA
1
HBD
49.4
PSA (Ų)
0.39
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.89 | 8.89 | 1.3 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.51 | 8.51 | 3.1 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.41 | 8.41 | 3.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 1.3 | nM | 8.89 | Displacement of [3H]U-69593 from human kappa opioid receptor expressed in CHO ce... | 16942039 |
| Mu-type opioid receptor | Ki | = | 3.1 | nM | 8.51 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells | 16942039 |
| Delta-type opioid receptor | Ki | = | 3.9 | nM | 8.41 | Displacement of [3H]naltrindole from human delta opioid receptor expressed in CH... | 16942039 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16942039 | 10.1021/jm060278n | Mu-type opioid receptor | 1 |
| 16942039 | 10.1021/jm060278n | Delta-type opioid receptor | 1 |
| 16942039 | 10.1021/jm060278n | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine