Compound Detail
CHEMBL302801
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CCN(CC)C(=O)c1ccc(/C(=C2\C[C@H]3CC[C@@H](C2)N3CCc2ccccc2)c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL302801 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJOPBPNTQRUJNM-QITDLIALSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
478.7
MW (Da)
6.84
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.62
EC50 1 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 9.62 | 9.62 | 0.2 | 2 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 7.47 | 7.47 | 34.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.14 | 7.14 | 72.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 0.24 | nM | 9.62 | In vitro binding affinity towards opioid receptor delta 1 | 15080990 |
| Delta-type opioid receptor | Ki | = | 0.24 | nM | 9.62 | Binding affinity for delta opioid receptor | 15080989 |
| Delta-type opioid receptor | EC50 | = | 34.0 | nM | 7.47 | Effective concentration against stimulation of [35S]GTP-gamma-S, binding in CHO ... | 15080989 |
| Mu-type opioid receptor | Ki | = | 72.0 | nM | 7.14 | Binding affinity towards opioid receptor mu 1 | 15080990 |
| Mu-type opioid receptor | Ki | = | 72.3 | nM | 7.14 | 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 |
| 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 |
| 15080990 | 10.1016/j.bmcl.2004.02.052 | Mus musculus | 1 |
| 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