Compound Detail
CHEMBL66800
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CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2c[nH]c3ccccc23)c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL66800 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TVUYZZMARYWDLN-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
489.7
MW (Da)
6.59
ALogP
2
HBA
2
HBD
48.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 7.62 | 7.62 | 23.7 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.08 | 7.08 | 84.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 23.7 | nM | 7.62 | In vitro binding affinity towards opioid receptor delta 1 | 15080990 |
| Mu-type opioid receptor | Ki | = | 84.0 | nM | 7.08 | In vitro binding affinity towards opioid receptor mu 1 | 15080990 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15080990 | 10.1016/j.bmcl.2004.02.052 | Delta-type opioid receptor | 1 |
| 15080990 | 10.1016/j.bmcl.2004.02.052 | Mu-type opioid receptor | 1 |
| 15080990 | 10.1016/j.bmcl.2004.02.052 | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine