Compound Detail
CHEMBL235109
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CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=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 | CHEMBL235109 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXHKHOXQSUXNEN-GFDXZYJESA-N |
4
Targets
10
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
846.0
MW (Da)
3.39
ALogP
8
HBA
6
HBD
203.3
PSA (Ų)
0.09
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.12
IC50 4 meas. best 9.1
Ki 2 meas. best 9.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 9.44 | 9.44 | 0.4 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 9.42 | 9.42 | 0.4 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 9.12 | 9.115 | 0.8 | 2 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 9.08 | 9.08 | 0.8 | 1 |
| Mu-type opioid receptor CHEMBL270 | EC50 | 9.06 | 9.055 | 0.9 | 2 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Mu-opioid receptor CHEMBL5430 | 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 |
| 17927164 | 10.1021/jm061465o | Mu-type opioid receptor | 5 |
| 17927164 | 10.1021/jm061465o | Mu-opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine