Compound Detail
CHEMBL440380
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CCCc1[nH]c([C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2ccc(O)cc2)nc1C
Basic Information
| ChEMBL ID | CHEMBL440380 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SWRXASXLGINNHP-GMAHTHKFSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
418.5
MW (Da)
3.57
ALogP
4
HBA
3
HBD
95.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.07
Ki 1 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 7.2 | 7.2 | 62.7 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 7.07 | 7.07 | 85.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 62.7 | nM | 7.2 | Binding affinity for delta opioid receptor of rat brain | 15456245 |
| Delta-type opioid receptor | EC50 | = | 85.0 | nM | 7.07 | Inhibition of delta opioid receptor mediated GTPgammaS binding to CHO cell membr... | 15456245 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15456245 | 10.1021/jm030548r | Delta-type opioid receptor | 4 |
| 15456245 | 10.1021/jm030548r | Mu-type opioid receptor | 4 |
| 15456245 | 10.1021/jm030548r | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine