Compound Detail
CHEMBL408680
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N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc(Br)c(-c2ccccc2)[nH]1
Basic Information
| ChEMBL ID | CHEMBL408680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZOOZSJDDSQWMQP-GOTSBHOMSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
517.4
MW (Da)
4.74
ALogP
4
HBA
3
HBD
95.2
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.96
EC50 1 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 9.96 | 9.96 | 0.1 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 8.72 | 8.72 | 1.9 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.94 | 7.94 | 11.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 0.11 | nM | 9.96 | Binding affinity for delta opioid receptor of rat brain | 15456245 |
| Delta-type opioid receptor | EC50 | = | 1.9 | nM | 8.72 | Inhibition of delta opioid receptor mediated GTPgammaS binding to CHO cell membr... | 15456245 |
| Mu-type opioid receptor | Ki | = | 11.6 | nM | 7.94 | Binding affinity for Mu opioid receptor of rat brain | 15456245 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15456245 | 10.1021/jm030548r | Delta-type opioid receptor | 2 |
| 15456245 | 10.1021/jm030548r | Mu-type opioid receptor | 2 |
| 15456245 | 10.1021/jm030548r | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine