Compound Detail
CHEMBL2206329
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N[C@@H](Cc1ccc(C(=O)NCCc2cccc3ccccc23)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2206329 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGMKSIGFUTVKOI-FFBMCEGESA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
816.0
MW (Da)
5.18
ALogP
6
HBA
5
HBD
170.9
PSA (Ų)
0.09
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.78
IC50 1 meas. best 9.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL3222 | IC50 | 9.27 | 9.27 | 0.5 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.78 | 8.78 | 1.6 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.07 | 6.07 | 850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 0.533 | nM | 9.27 | Agonist activity at delta opioid receptor in mouse vas deferens | 22325949 |
| Delta-type opioid receptor | Ki | = | 1.65 | nM | 8.78 | Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane after... | 22325949 |
| Mu-type opioid receptor | Ki | = | 850.0 | nM | 6.07 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane after 2 ... | 22325949 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22325949 | 10.1016/j.bmcl.2012.01.063 | Delta-type opioid receptor | 6 |
| 22325949 | 10.1016/j.bmcl.2012.01.063 | Unchecked | 2 |
| 22325949 | 10.1016/j.bmcl.2012.01.063 | Kappa-type opioid receptor | 1 |
| 22325949 | 10.1016/j.bmcl.2012.01.063 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine