Compound Detail
CHEMBL399804
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Basic Information
| ChEMBL ID | CHEMBL399804 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZTHAKNQILNEWTE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
369.4
MW (Da)
1.03
ALogP
8
HBA
0
HBD
74.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL302 | Ki | 5.34 | 5.34 | 4600.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 4600.0 | nM | 5.34 | Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membr... | 17827019 |
| Adenosine receptor A1 | Ki | = | 10000.0 | nM | 5.0 | Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membra... | 17827019 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17827019 | 10.1016/j.bmc.2007.07.051 | Adenosine receptor A2a | 2 |
| 17827019 | 10.1016/j.bmc.2007.07.051 | Adenosine receptor A3 | 2 |
| 17827019 | 10.1016/j.bmc.2007.07.051 | Adenosine receptor A1 | 1 |
| 17827019 | 10.1016/j.bmc.2007.07.051 | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine