Compound Detail
CHEMBL3758259
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NC(=O)[C@H]1CSCSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL3758259 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FWDMWCQXNFZSCZ-AGGIAQGOSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
742.9
MW (Da)
1.76
ALogP
9
HBA
7
HBD
205.7
PSA (Ų)
0.13
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.33
EC50 1 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 9.33 | 9.33 | 0.5 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 9.32 | 9.32 | 0.5 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.89 | 8.89 | 1.3 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 7.44 | 7.44 | 36.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.47 | nM | 9.33 | Binding affinity at mu opioid receptor (unknown origin) | 26656913 |
| Delta-type opioid receptor | Ki | = | 0.48 | nM | 9.32 | Binding affinity at delta opioid receptor (unknown origin) | 26656913 |
| Kappa-type opioid receptor | Ki | = | 1.3 | nM | 8.89 | Binding affinity to kappa opioid receptor (unknown origin) | 26656913 |
| Delta-type opioid receptor | EC50 | = | 36.0 | nM | 7.44 | Partial agonist activity at delta opioid receptor (unknown origin) assessed as i... | 26656913 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26656913 | 10.1016/j.ejmech.2015.11.028 | Delta-type opioid receptor | 4 |
| 26656913 | 10.1016/j.ejmech.2015.11.028 | Mu-type opioid receptor | 2 |
| 26656913 | 10.1016/j.ejmech.2015.11.028 | Kappa-type opioid receptor | 2 |
Data from ChEMBL 36 via Core Engine