Compound Detail
CHEMBL5078507
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Basic Information
| ChEMBL ID | CHEMBL5078507 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNAVXUQOZNYRNP-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
308.4
MW (Da)
2.61
ALogP
6
HBA
2
HBD
104.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.17
EC50 1 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 7.17 | 7.17 | 67.6 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.07 | 7.07 | 85.1 | 1 |
| Adenosine receptor A2a CHEMBL251 | EC50 | 6.57 | 6.57 | 269.1 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.46 | 6.46 | 346.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 67.61 | nM | 7.17 | Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell me... | 33764785 |
| Adenosine receptor A1 | Ki | = | 85.11 | nM | 7.07 | Displacement of [3H]-DPCPX from human A1 receptor expressed in CHO cell membrane... | 33764785 |
| Adenosine receptor A2a | EC50 | = | 269.15 | nM | 6.57 | Partial agonist activity at human A2A receptor expressed in HEK293 cell membrane... | 33764785 |
| Adenosine receptor A3 | Ki | = | 346.74 | nM | 6.46 | Displacement of [3H]PSB-11 from human A3 receptor expressed in CHO cell membrane... | 33764785 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33764785 | 10.1021/acs.jmedchem.0c01856 | Adenosine receptor A2a | 3 |
| 33764785 | 10.1021/acs.jmedchem.0c01856 | Adenosine receptor A1 | 1 |
| 33764785 | 10.1021/acs.jmedchem.0c01856 | Adenosine receptor A3 | 1 |
| 33764785 | 10.1021/acs.jmedchem.0c01856 | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine