Compound Detail
CHEMBL5402380
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
C#Cc1occc1[C@@H]1C[C@@]2(C)[C@@H](CC[C@@]3(C)[C@H](C(=O)OC)C[C@H](OC(C)=O)C(=O)[C@@]32C)C(=O)O1
Basic Information
| ChEMBL ID | CHEMBL5402380 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCFGCNXJCWOEPF-MTQUEUHBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
470.5
MW (Da)
3.37
ALogP
8
HBA
0
HBD
109.1
PSA (Ų)
0.38
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.6 | 8.6 | 2.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 2.5 | nM | 8.6 | Binding affinity to KOR (unknown origin) assessed as inhibition constant | 36179400 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36179400 | 10.1016/j.ejmech.2022.114785 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine