Compound Detail
CHEMBL516966
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Basic Information
| ChEMBL ID | CHEMBL516966 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJTDNSBMXJSRCK-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
368.4
MW (Da)
4.73
ALogP
5
HBA
1
HBD
73.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.12
IC50 1 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.12 | 8.12 | 7.5 | 1 |
| Adenosine receptor A3 CHEMBL256 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 7.5 | nM | 8.12 | Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... | 18996701 |
| Adenosine receptor A3 | IC50 | = | 49.0 | nM | 7.31 | Antagonist activity at human adenosine A3 receptor expressed in CHO cells assess... | 18996701 |
| Adenosine receptor A1 | Ki | = | 500.0 | nM | 6.3 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... | 18996701 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18996701 | 10.1016/j.bmc.2008.10.018 | Adenosine receptor A3 | 3 |
| 18996701 | 10.1016/j.bmc.2008.10.018 | Adenosine receptor A2b | 1 |
| 18996701 | 10.1016/j.bmc.2008.10.018 | Adenosine receptor A2a | 1 |
| 18996701 | 10.1016/j.bmc.2008.10.018 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine