Compound Detail
CHEMBL365581
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
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL365581 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | HLGLOFWWPYOSAE-ZWDYZTTJSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
633.8
MW (Da)
2.16
ALogP
6
HBA
5
HBD
167.8
PSA (Ų)
0.16
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.14
IC50 2 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 8.14 | 7.46 | 7.3 | 2 |
| Cavia porcellus CHEMBL369 | IC50 | 7.43 | 7.43 | 37.1 | 1 |
| Mus musculus CHEMBL375 | IC50 | 6.34 | 6.34 | 454.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.29 | 6.29 | 519.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 7.3 | nM | 8.14 | Binding affinity towards Opioid receptor mu 1 on rat forebrain membranes by [3H]... | 9857087 |
| Cavia porcellus | IC50 | = | 37.1 | nM | 7.43 | In vitro agonist activity in electrically stimulated guinea pig ileum. | 9857087 |
| Mu-type opioid receptor | Ki | = | 166.67 | nM | 6.78 | Inhibition of DAMGO (Tyr-[D-Ala]-Gly-[NMe-Phe]-Gly-ol) binding to rat brain mu o... | 15857130 |
| Mus musculus | IC50 | = | 454.0 | nM | 6.34 | Inhibition of electrically evoked contractions of MVD in MVD assay, the opioid e... | 9857087 |
| Delta-type opioid receptor | Ki | = | 519.0 | nM | 6.29 | Binding affinity towards human Opioid receptor delta 1 on NxG108CC15 (human neur... | 9857087 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9857087 | 10.1021/jm981011u | Mu-type opioid receptor | 1 |
| 9857087 | 10.1021/jm981011u | Delta-type opioid receptor | 1 |
| 9857087 | 10.1021/jm981011u | Cavia porcellus | 1 |
| 9857087 | 10.1021/jm981011u | Mus musculus | 1 |
| 15857130 | 10.1021/jm049157i | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine