Compound Detail
CHEMBL212434
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C[C@H]1C2Cc3ccc(C(=O)NCCCc4ccc(-c5ccccc5)cc4)cc3[C@@]1(C)CCN2CC1CC1
Basic Information
| ChEMBL ID | CHEMBL212434 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DETPHALSXXHUTI-QEMPRMEGSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
492.7
MW (Da)
6.65
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.57 | 8.57 | 2.7 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.24 | 8.24 | 5.8 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.14 | 7.14 | 72.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 2.7 | nM | 8.57 | Displacement of [3H]U-69593 from human kappa opioid receptor expressed in CHO ce... | 16942039 |
| Mu-type opioid receptor | Ki | = | 5.8 | nM | 8.24 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells | 16942039 |
| Delta-type opioid receptor | Ki | = | 72.0 | nM | 7.14 | 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