Compound Detail
CHEMBL116874
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Basic Information
| ChEMBL ID | CHEMBL116874 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNNXXJAOBPFTME-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
364.4
MW (Da)
2.28
ALogP
6
HBA
2
HBD
110.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 5.28 | 5.28 | 5270.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 5270.0 | nM | 5.28 | Displacement of [3H]PIA from adenosine A1 receptors of rat brain membrane | 7932565 |
| Adenosine receptor A2a | Ki | = | 20000.0 | nM | 4.7 | Displacement of [3H]-CGS- 21680 from adenosine A2a receptors of rat striatal mem... | 7932565 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7932565 | 10.1021/jm00046a022 | Adenosine receptor A1 | 1 |
| 7932565 | 10.1021/jm00046a022 | Adenosine receptor A2a | 1 |
| 7932565 | 10.1021/jm00046a022 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine