Compound Detail
CHEMBL322968
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Basic Information
| ChEMBL ID | CHEMBL322968 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXWKNPQOEBPOOC-UHFFFAOYSA-N |
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
322.3
MW (Da)
1.39
ALogP
6
HBA
1
HBD
81.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.0
Kd 2 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Kd | 7.2 | 7.0 | 63.1 | 2 |
| Adenosine receptor A3 CHEMBL256 | Ki | 7.0 | 6.8833 | 100.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Kd | = | 63.1 | nM | 7.2 | Antagonist activity at human adenosine A3 receptor expressed in CHO cell membran... | 28806076 |
| Adenosine receptor A3 | Ki | = | 100.0 | nM | 7.0 | Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cel... | 28806076 |
| Adenosine receptor A3 | Ki | = | 108.0 | nM | 6.97 | Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cel... | 28806076 |
| Adenosine receptor A3 | Kd | = | 158.49 | nM | 6.8 | Antagonist activity at human adenosine A3 receptor expressed in CHO cell membran... | 28806076 |
| Adenosine receptor A3 | Ki | = | 210.0 | nM | 6.68 | Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the hu... | 12139445 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28806076 | 10.1021/acs.jmedchem.7b00950 | Adenosine receptor A3 | 9 |
| 12139445 | 10.1021/jm0208469 | Adenosine receptor A1 | 1 |
| 12139445 | 10.1021/jm0208469 | Adenosine receptor A2a | 1 |
| 12139445 | 10.1021/jm0208469 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine