Compound Detail
CHEMBL283287
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CN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(N)=O
Basic Information
| ChEMBL ID | CHEMBL283287 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | JAKBYSTWCHUQOK-NDBXHCKUSA-N |
2
Targets
4
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
535.6
MW (Da)
0.80
ALogP
6
HBA
3
HBD
150.3
PSA (Ų)
0.43
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL4354 | IC50 | 7.68 | 7.455 | 20.7 | 2 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 6.61 | 6.255 | 243.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | - | - | - |
| Ke | - | - | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 20.7 | nM | 7.68 | In vitro inhibitory activity against mu opioid receptor using guinea pig ileum (... | 8384662 |
| Mu-type opioid receptor | IC50 | = | 59.4 | nM | 7.23 | Inhibitory concentration for inhibition of Opioid receptor mu 1 induced contract... | 14998329 |
| Delta-type opioid receptor | IC50 | = | 243.0 | nM | 6.61 | Inhibitory concentration required for 50 percent inhibition of opioid receptor d... | 14998329 |
| Delta-type opioid receptor | IC50 | = | 1250.0 | nM | 5.9 | In vitro inhibitory activity against delta opioid receptor using mouse vas defer... | 8384662 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14998329 | 10.1021/jm030311v | Delta-type opioid receptor | 2 |
| 14998329 | 10.1021/jm030311v | Mu-type opioid receptor | 2 |
| 8384662 | 10.1021/jm00058a007 | Mu-type opioid receptor | 1 |
| 8384662 | 10.1021/jm00058a007 | Delta-type opioid receptor | 1 |
| 8384662 | 10.1021/jm00058a007 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine