Compound Detail
CHEMBL63400
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CCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccc(F)cc2)c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL63400 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USDNSHPCUINRQT-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
496.7
MW (Da)
6.98
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.58
EC50 1 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 8.58 | 8.58 | 2.6 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 7.57 | 7.57 | 27.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.41 | 6.41 | 393.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 2.62 | nM | 8.58 | Binding affinity for delta opioid receptor | 15080989 |
| Delta-type opioid receptor | EC50 | = | 27.0 | nM | 7.57 | Effective concentration against stimulation of [35S]GTP-gamma-S, binding in CHO ... | 15080989 |
| Mu-type opioid receptor | Ki | = | 393.0 | nM | 6.41 | Binding affinity for mu opioid receptor | 15080989 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15080989 | 10.1016/j.bmcl.2004.02.051 | Delta-type opioid receptor | 3 |
| 15080989 | 10.1016/j.bmcl.2004.02.051 | Mu-type opioid receptor | 1 |
| 15080989 | 10.1016/j.bmcl.2004.02.051 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine