Compound Detail
CHEMBL294463
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Basic Information
| ChEMBL ID | CHEMBL294463 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHVFLPCAJIBEML-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
402.5
MW (Da)
3.21
ALogP
7
HBA
2
HBD
102.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 7.27 | 7.27 | 53.8 | 2 |
| Adenosine receptor A2a CHEMBL302 | Ki | 6.65 | 6.65 | 226.0 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 6.5 | 6.5 | 315.0 | 1 |
| Adenosine receptor A3 CHEMBL3360 | Ki | 5.17 | 5.17 | 6770.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 53.8 | nM | 7.27 | Displacement of [3H]PIA from adenosine A1 receptors of rat brain membrane | 7932565 |
| Adenosine receptor A1 | Ki | = | 53.8 | nM | 7.27 | Inhibition of binding of 1 nM [3H]N-6-(phenylisopropyl)adenosine to adenosine A1... | 2754711 |
| Adenosine receptor A2a | Ki | = | 226.0 | nM | 6.65 | Displacement of [3H]-CGS- 21680 from adenosine A2a receptors of rat striatal mem... | 7932565 |
| Adenosine A2 receptor | Ki | = | 315.0 | nM | 6.5 | Inhibition of binding of [3H]5'-(N-ethylcarbamoyl)-adenosine to adenosine A2 rec... | 2754711 |
| Adenosine receptor A3 | Ki | = | 6770.0 | nM | 5.17 | Displacement of [125I]AB-MECA from membranes of CHO cells stably transfected wit... | 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 |
| 7932565 | 10.1021/jm00046a022 | Adenosine receptors; A1 & A3 | 1 |
| 7932565 | 10.1021/jm00046a022 | Adenosine receptor A2a and A3 | 1 |
| 2754711 | 10.1021/jm00128a031 | Adenosine receptor A1 | 1 |
| 2754711 | 10.1021/jm00128a031 | Adenosine A2 receptor | 1 |
| 2754711 | 10.1021/jm00128a031 | Adenosine receptors; A1 & A2 | 1 |
Data from ChEMBL 36 via Core Engine