Compound Detail
CHEMBL4543137
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Basic Information
| ChEMBL ID | CHEMBL4543137 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILGXIHCYMHMQRI-OBPILZPTSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
330.2
MW (Da)
0.58
ALogP
7
HBA
3
HBD
110.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Ki | 8.12 | 8.12 | 7.6 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.6 | 6.6 | 253.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.76 | 5.76 | 1750.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 5.71 | 5.71 | 1970.0 | 1 |
| Sigma intracellular receptor 2 CHEMBL4105907 | Ki | 5.59 | 5.59 | 2550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 7.61 | nM | 8.12 | Displacement of [3H]N6-R-phenylisopropyladenosine from human A1A adenosine recep... | 30605331 |
| Adenosine receptor A3 | Ki | = | 253.0 | nM | 6.6 | Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide fro... | 30605331 |
| Adenosine receptor A2a | Ki | = | 1750.0 | nM | 5.76 | Displacement of [3H]2-[p-(2-carboxyethyl)phenylethylamino]-5-N-ethylcarboxamidoa... | 30605331 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 1970.0 | nM | 5.71 | Inhibition of sigma receptor 1 (unknown origin) | 30605331 |
| Sigma intracellular receptor 2 | Ki | = | 2550.0 | nM | 5.59 | Inhibition of sigma receptor 2 (unknown origin) | 30605331 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30605331 | 10.1021/acs.jmedchem.8b01662 | Adenosine receptor A1 | 1 |
| 30605331 | 10.1021/acs.jmedchem.8b01662 | Adenosine receptor A2a | 1 |
| 30605331 | 10.1021/acs.jmedchem.8b01662 | Adenosine receptor A3 | 1 |
| 30605331 | 10.1021/acs.jmedchem.8b01662 | Sigma intracellular receptor 2 | 1 |
| 30605331 | 10.1021/acs.jmedchem.8b01662 | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine