Compound Detail
CHEMBL392185
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CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
Basic Information
| ChEMBL ID | CHEMBL392185 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEGINLDCVLRGAF-KUSJRIKGSA-N |
4
Targets
18
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
698.9
MW (Da)
2.66
ALogP
7
HBA
5
HBD
174.2
PSA (Ų)
0.17
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 8 meas. best 9.12
IC50 6 meas. best 9.1
Ki 4 meas. best 9.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 9.44 | 8.095 | 0.4 | 2 |
| Mu-type opioid receptor CHEMBL270 | Ki | 9.42 | 8.41 | 0.4 | 2 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 9.12 | 7.945 | 0.8 | 4 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 9.1 | 7.75 | 0.8 | 2 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 9.08 | 8.065 | 0.8 | 2 |
| Mu-type opioid receptor CHEMBL270 | EC50 | 9.06 | 8.07 | 0.9 | 4 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 8.07 | 8.07 | 8.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17927164 | 10.1021/jm061465o | Delta-type opioid receptor | 6 |
| 21128594 | 10.1021/jm100982d | Delta-type opioid receptor | 6 |
| 21128594 | 10.1021/jm100982d | Mu-type opioid receptor | 6 |
| 17927164 | 10.1021/jm061465o | Mu-type opioid receptor | 5 |
| 17927164 | 10.1021/jm061465o | Mu-opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine