Compound Detail
CHEMBL611686
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COc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Br)cc5)cc4C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
Basic Information
| ChEMBL ID | CHEMBL611686 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RLITVHVDMDWVTR-NVSKSXHLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
505.4
MW (Da)
4.44
ALogP
5
HBA
1
HBD
54.8
PSA (Ų)
0.56
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 7.64 | 7.64 | 23.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 5.72 | 5.72 | 1890.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 5.13 | 5.13 | 7370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 23.0 | nM | 7.64 | Binding affinity at opioid receptor delta 1 by displacement of [3H]DADLE in rat ... | 14998329 |
| Mu-type opioid receptor | Ki | = | 1890.0 | nM | 5.72 | Binding affinity at Opioid receptor mu 1 by displacement of [3H]DAMGO in rat bra... | 14998329 |
| Kappa-type opioid receptor | Ki | = | 7370.0 | nM | 5.13 | Binding affinity at Opioid receptor kappa 1 by displacement of [3H]U-69593 in gu... | 14998329 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14998329 | 10.1021/jm030311v | Delta-type opioid receptor | 1 |
| 14998329 | 10.1021/jm030311v | Mu-type opioid receptor | 1 |
| 14998329 | 10.1021/jm030311v | Kappa-type opioid receptor | 1 |
| 14998329 | 10.1021/jm030311v | Opioid receptors; mu & delta | 1 |
| 14998329 | 10.1021/jm030311v | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine