Compound Detail
CHEMBL5091094
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
Basic Information
| ChEMBL ID | CHEMBL5091094 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXHYPQQCZIJJEN-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
472.6
MW (Da)
3.05
ALogP
6
HBA
0
HBD
58.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 7.42 | 7.42 | 38.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.57 | 6.57 | 267.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 11.2 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 38.0 | nM | 7.42 | Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor transfected in ... | 34236190 |
| Mu-type opioid receptor | Ki | = | 267.0 | nM | 6.57 | Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes inc... | 34236190 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34236190 | 10.1021/acs.jmedchem.1c00417 | Mu-type opioid receptor | 2 |
| 34236190 | 10.1021/acs.jmedchem.1c00417 | Sigma non-opioid intracellular receptor 1 | 1 |
| 34236190 | 10.1021/acs.jmedchem.1c00417 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 34236190 | 10.1021/acs.jmedchem.1c00417 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine