Compound Detail
CHEMBL5418213
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
COc1cc2c(-c3ccccc3Cl)nc3c(c(CNCc4cccc(Oc5ccccc5)c4)nn3CC3CCN(C(=O)OC(C)(C)C)CC3)c2cc1OC
Basic Information
| ChEMBL ID | CHEMBL5418213 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJNYPSZLUGKDEB-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
748.3
MW (Da)
9.65
ALogP
9
HBA
1
HBD
100.0
PSA (Ų)
0.14
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.17 | 6.17 | 674.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | EC50 | = | 674.0 | nM | 6.17 | Inverse agonist activity at human KOR expressed in human HTLA cells assessed as ... | 36987735 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36987735 | 10.1021/acs.jmedchem.3c00064 | Kappa-type opioid receptor | 2 |
| 36987735 | 10.1021/acs.jmedchem.3c00064 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine