Compound Detail
CHEMBL397448
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NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL397448 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | BTIMGNRTDKMFOL-MLCQCVOFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
661.6
MW (Da)
1.89
ALogP
6
HBA
5
HBD
167.8
PSA (Ų)
0.11
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | IC50 | 7.93 | 7.93 | 11.7 | 1 |
| Delta-type opioid receptor CHEMBL269 | IC50 | 4.93 | 4.93 | 11700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 11.7 | nM | 7.93 | Displacement of [3H]DAGO from mu opioid receptor in rat brain membrane | 17395470 |
| Delta-type opioid receptor | IC50 | = | 11700.0 | nM | 4.93 | Displacement of [3H]deltorphin2 from delta opioid receptor in rat brain membrane | 17395470 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17395470 | 10.1016/j.bmc.2007.03.009 | Mu-type opioid receptor | 1 |
| 17395470 | 10.1016/j.bmc.2007.03.009 | Delta-type opioid receptor | 1 |
| 17395470 | 10.1016/j.bmc.2007.03.009 | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine