Compound Detail
CHEMBL4062581
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Basic Information
| ChEMBL ID | CHEMBL4062581 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXGKPHHQDOPMEW-UHFFFAOYSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
406.4
MW (Da)
2.29
ALogP
8
HBA
0
HBD
79.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 8.9
Ki 2 meas. best 9.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 9.42 | 9.41 | 0.4 | 2 |
| Adenosine receptor A3 CHEMBL256 | Kd | 8.9 | 8.47 | 1.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 0.38 | nM | 9.42 | Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cel... | 28806076 |
| Adenosine receptor A3 | Ki | = | 0.3981 | nM | 9.4 | Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cel... | 28806076 |
| Adenosine receptor A3 | Kd | = | 1.259 | nM | 8.9 | Antagonist activity at human adenosine A3 receptor expressed in CHO cell membran... | 28806076 |
| Adenosine receptor A3 | Kd | = | 9.11 | nM | 8.04 | Binding affinity to N-terminal Nano-luc tagged human adenosine A3R expressed in ... | 36173355 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28806076 | 10.1021/acs.jmedchem.7b00950 | Adenosine receptor A3 | 8 |
| 36173355 | 10.1021/acs.jmedchem.2c01123 | Adenosine receptor A3 | 4 |
Data from ChEMBL 36 via Core Engine