Compound Detail
CHEMBL34504
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Basic Information
| ChEMBL ID | CHEMBL34504 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WITRDKMTFSMTLT-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
318.4
MW (Da)
2.43
ALogP
6
HBA
1
HBD
72.7
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 8.69 | 8.345 | 2.0 | 2 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 7.41 | 7.165 | 39.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 2.04 | nM | 8.69 | Binding affinity against adenosine A1 receptor in rat cortex by the displacement... | 2016719 |
| Adenosine receptor A1 | Ki | = | 10.0 | nM | 8.0 | Inhibition of binding of 1 nM [3H]N-6-(phenylisopropyl)adenosine to adenosine A1... | 2754711 |
| Adenosine A2 receptor | Ki | = | 39.4 | nM | 7.41 | Binding affinity against adenosine A2 receptor in rat striatum by the displaceme... | 2016719 |
| Adenosine A2 receptor | Ki | = | 121.0 | nM | 6.92 | Inhibition of binding of [3H]5'-(N-ethylcarbamoyl)-adenosine to adenosine A2 rec... | 2754711 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2016719 | 10.1021/jm00108a029 | Adenosine A2 receptor | 2 |
| 2016719 | 10.1021/jm00108a029 | Adenosine receptor A1 | 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