Compound Detail
CHEMBL4534460
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Basic Information
| ChEMBL ID | CHEMBL4534460 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UOQQUIRKJNHOCW-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
317.8
MW (Da)
3.29
ALogP
5
HBA
2
HBD
66.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.79 | 7.79 | 16.4 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 5.82 | 5.82 | 1520.0 | 1 |
| Sigma intracellular receptor 2 CHEMBL4105864 | Ki | 5.72 | 5.72 | 1910.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 16.4 | nM | 7.79 | Displacement of [125I]I-AB-MECA from recombinant human adenosine A3 receptor exp... | 30568760 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 1520.0 | nM | 5.82 | Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig by radi... | 30568760 |
| Sigma intracellular receptor 2 | Ki | = | 1910.0 | nM | 5.72 | Displacement of [3H]-DTG from sigma 2 receptor in rat PC12 cells by radioligand ... | 30568760 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30568760 | 10.1039/C8MD00317C | Adenosine receptor A3 | 2 |
| 30568760 | 10.1039/C8MD00317C | Adenosine receptors; A1 & A3 | 1 |
| 30568760 | 10.1039/C8MD00317C | Sigma non-opioid intracellular receptor 1 | 1 |
| 30568760 | 10.1039/C8MD00317C | Sigma intracellular receptor 2 | 1 |
| 30568760 | 10.1039/C8MD00317C | Adenosine receptor A2b | 1 |
| 30568760 | 10.1039/C8MD00317C | Adenosine receptor A2a | 1 |
| 30568760 | 10.1039/C8MD00317C | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine