Compound Detail
CHEMBL188558
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Basic Information
| ChEMBL ID | CHEMBL188558 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MEWPEMCLAQRYBC-DQEYMECFSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
443.6
MW (Da)
2.57
ALogP
4
HBA
3
HBD
95.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.09
Ki 2 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 8.28 | 8.28 | 5.2 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.16 | 7.16 | 69.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 7.09 | 7.09 | 82.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | EC50 | 5.67 | 5.67 | 2120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 5.2 | nM | 8.28 | Binding affinity for delta opioid receptor of rat brain | 15456245 |
| Mu-type opioid receptor | Ki | = | 69.0 | nM | 7.16 | Binding affinity for Mu opioid receptor of rat brain | 15456245 |
| Delta-type opioid receptor | EC50 | = | 82.0 | nM | 7.09 | Inhibition of delta opioid receptor mediated GTPgammaS binding to CHO cell membr... | 15456245 |
| Mu-type opioid receptor | EC50 | = | 2120.0 | nM | 5.67 | Inhibition of mu opioid receptor mediated GTPgammaS binding to CHO cell membrane... | 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