Compound Detail
CHEMBL5183188
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Basic Information
| ChEMBL ID | CHEMBL5183188 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLFOIGWFHOKUEU-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
453.4
MW (Da)
8.38
ALogP
3
HBA
2
HBD
53.6
PSA (Ų)
0.33
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.71
Ki 2 meas. best 6.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | EC50 | 7.71 | 7.61 | 19.5 | 3 |
| Sigma intracellular receptor 2 CHEMBL4105907 | Ki | 6.04 | 6.04 | 907.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 5.29 | 5.29 | 5150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | EC50 | = | 19.5 | nM | 7.71 | Positive allosteric modulation of human A3 adenosine receptor transfected in HEK... | 38959401 |
| Adenosine receptor A3 | EC50 | = | 26.3 | nM | 7.58 | Positive allosteric modulation of human A3 adenosine receptor transfected in HEK... | 38959401 |
| Adenosine receptor A3 | EC50 | = | 28.84 | nM | 7.54 | Positive allosteric modulation of human A3 adenosine receptor transfected in HEK... | 38959401 |
| Sigma intracellular receptor 2 | Ki | = | 907.0 | nM | 6.04 | Displacement of [3H]-DTG from human sigma2 receptor expressed in human HEK293T c... | 36367749 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 5150.0 | nM | 5.29 | Displacement of [3H]-LSD from human sigma1 receptor expressed in human HEK293T c... | 36367749 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38959401 | 10.1021/acs.jmedchem.4c00944 | Adenosine receptor A3 | 9 |
| 36367749 | 10.1021/acs.jmedchem.2c01170 | Adenosine receptor A3 | 2 |
| 36367749 | 10.1021/acs.jmedchem.2c01170 | Sigma non-opioid intracellular receptor 1 | 1 |
| 36367749 | 10.1021/acs.jmedchem.2c01170 | Sigma intracellular receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine