Compound Detail
CHEMBL445696
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Basic Information
| ChEMBL ID | CHEMBL445696 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MALQBKDZBRRFOM-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
239.3
MW (Da)
1.65
ALogP
5
HBA
1
HBD
69.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 5.02 | 5.02 | 9600.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.31 | 4.155 | 49100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 9600.0 | nM | 5.02 | Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... | 19282184 |
| Unchecked | Ki | = | 49100.0 | nM | 4.31 | Displacement of [3H]adenine from adenine 1 receptor in rat brain cortical membra... | 19731917 |
| Unchecked | Ki | = | 100000.0 | nM | 4.0 | Displacement of [3H]adenine from adenine 1 receptor in HEK293 cells by liquid sc... | 19731917 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19731917 | 10.1021/jm9006356 | Unchecked | 4 |
| 19282184 | 10.1016/j.bmc.2009.02.030 | Adenosine receptor A1 | 1 |
| 19282184 | 10.1016/j.bmc.2009.02.030 | Adenosine receptor A2a | 1 |
| 19282184 | 10.1016/j.bmc.2009.02.030 | Adenosine receptor A2b | 1 |
| 19282184 | 10.1016/j.bmc.2009.02.030 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine