Compound Detail
CHEMBL453689
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
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL453689 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WEITVBLLGNOHNQ-DZUOILHNSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
585.7
MW (Da)
1.45
ALogP
6
HBA
5
HBD
153.9
PSA (Ų)
0.22
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.26
Ki 2 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 7.54 | 7.54 | 29.2 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 7.26 | 7.26 | 54.6 | 1 |
| Mu-opioid receptor CHEMBL5430 | IC50 | 6.87 | 6.87 | 136.2 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 5.07 | 5.07 | 8474.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 29.17 | nM | 7.54 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane | 18490168 |
| Delta-type opioid receptor | IC50 | = | 54.61 | nM | 7.26 | Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi... | 18490168 |
| Mu-opioid receptor | IC50 | = | 136.2 | nM | 6.87 | Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibitio... | 18490168 |
| Delta-type opioid receptor | Ki | = | 8474.0 | nM | 5.07 | Displacement of [3H]DPDPE from delta opioid receptor in rat brain membrane | 18490168 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18490168 | 10.1016/j.bmc.2008.05.001 | Unchecked | 2 |
| 18490168 | 10.1016/j.bmc.2008.05.001 | Delta-type opioid receptor | 2 |
| 18490168 | 10.1016/j.bmc.2008.05.001 | Mu-opioid receptor | 1 |
| 18490168 | 10.1016/j.bmc.2008.05.001 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine