Compound Detail
CHEMBL3355779
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NC(=O)[C@@H]1CC(=O)N[C@H]2CC[C@@H](CC2)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL3355779 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTCGWWMKCUQPIO-PAQLIYSFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
739.9
MW (Da)
0.64
ALogP
8
HBA
8
HBD
234.8
PSA (Ų)
0.14
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| Delta-type opioid receptor CHEMBL269 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 2.08 | nM | 8.68 | Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes by liquid scint... | 25456075 |
| Delta-type opioid receptor | IC50 | = | 3.9 | nM | 8.41 | Displacement of [3H][Ile5,6]deltorphin-2 from DOR in Wistar rat brain membranes ... | 25456075 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25456075 | 10.1016/j.bmc.2014.10.022 | Mu-type opioid receptor | 1 |
| 25456075 | 10.1016/j.bmc.2014.10.022 | Delta-type opioid receptor | 1 |
| 25456075 | 10.1016/j.bmc.2014.10.022 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine