Compound Detail
CHEMBL5432768
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COc1cc2c(-c3ccccc3Cl)nc3c(c(CNCc4cccc(Oc5ccccc5)c4)nn3CC3CCNCC3)c2cc1OC
Basic Information
| ChEMBL ID | CHEMBL5432768 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSXNIIVTYZLTCA-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
648.2
MW (Da)
8.00
ALogP
8
HBA
2
HBD
82.5
PSA (Ų)
0.15
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | EC50 | 5.57 | 5.57 | 2670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | EC50 | = | 2670.0 | nM | 5.57 | 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