Compound Detail
CHEMBL235108
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL235108 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IGBSCAPBRUMDPX-LNMMVMNESA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
670.8
MW (Da)
2.04
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
IC50 2 meas. best 4.96
Ki 2 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 5.24 | 5.24 | 5700.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 5.16 | 5.16 | 7000.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 4.96 | 4.96 | 10964.8 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 4.87 | 4.87 | 13489.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 5700.0 | nM | 5.24 | Displacement of [3H]DAMGO from rat mu-opioid receptor transfected in HN9.10 cell... | 17927164 |
| Delta-type opioid receptor | Ki | = | 7000.0 | nM | 5.16 | Displacement of [3H]DPDPE from human delta-opioid receptor transfected in HN9.10... | 17927164 |
| Mu-type opioid receptor | IC50 | = | 10964.78 | nM | 4.96 | Displacement of [3H]DAMGO from rat mu-opioid receptor transfected in HN9.10 cell... | 17927164 |
| Delta-type opioid receptor | IC50 | = | 13489.63 | nM | 4.87 | Displacement of [3H]DPDPE from human delta-opioid receptor transfected in HN9.10... | 17927164 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17927164 | 10.1021/jm061465o | Delta-type opioid receptor | 3 |
| 17927164 | 10.1021/jm061465o | Mu-type opioid receptor | 2 |
| 17927164 | 10.1021/jm061465o | Mu-opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine