Compound Detail
CHEMBL123631
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
CCN(C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)CC(C)C
Basic Information
| ChEMBL ID | CHEMBL123631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JQXKDUIMUFQTCD-KSBCIKQNSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
420.6
MW (Da)
1.17
ALogP
5
HBA
4
HBD
124.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.67
Ki 2 meas. best 7.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 7.45 | 7.45 | 35.5 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 6.67 | 6.67 | 216.0 | 1 |
| Opioid receptors; mu & delta CHEMBL2095149 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 5.46 | 5.46 | 3450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 35.5 | nM | 7.45 | Inhibition of [3H]DAGO binding to mu 1 opioid receptor in rat brain membranes | 2828622 |
| Mu-type opioid receptor | IC50 | = | 216.0 | nM | 6.67 | Inhibition of electrically evoked contraction of guinea pig ileum (myenteric ple... | 2828622 |
| Opioid receptors; mu & delta | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of electrically evoked contraction of guinea pig ileum (myenteric ple... | 2828622 |
| Delta-type opioid receptor | Ki | = | 3450.0 | nM | 5.46 | Inhibition of [3H]DSLET binding to delta 1 opioid receptors in rat brain membran... | 2828622 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2828622 | 10.1021/jm00397a019 | Opioid receptors; mu & delta | 3 |
| 2828622 | 10.1021/jm00397a019 | Mu-type opioid receptor | 2 |
| 2828622 | 10.1021/jm00397a019 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine