Compound Detail
CHEMBL2113503
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Basic Information
| ChEMBL ID | CHEMBL2113503 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RAKQWSWNXGBPTL-ZRFIDHNTSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
321.3
MW (Da)
-2.64
ALogP
10
HBA
5
HBD
159.8
PSA (Ų)
0.37
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 8.08 | 8.04 | 8.3 | 2 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 7.7 | 7.695 | 20.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 8.3 | nM | 8.08 | Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes | 1613750 |
| Adenosine receptor A1 | Ki | = | 10.1 | nM | 8.0 | Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]... | 1732541 |
| Adenosine A2 receptor | Ki | = | 20.0 | nM | 7.7 | Inhibition of [3H]NECA binding to adenosine A2 receptor from rat striatal membra... | 1613750 |
| Adenosine A2 receptor | Ki | = | 20.5 | nM | 7.69 | Binding affinity against adenosine A2 receptor in rat striatal membranes using [... | 1732541 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1613750 | 10.1021/jm00090a017 | Rattus norvegicus | 2 |
| 1732541 | 10.1021/jm00080a007 | Rattus norvegicus | 2 |
| 1613750 | 10.1021/jm00090a017 | Adenosine receptor A1 | 1 |
| 1613750 | 10.1021/jm00090a017 | Adenosine A2 receptor | 1 |
| 1613750 | 10.1021/jm00090a017 | Adenosine receptors; A1 & A2 | 1 |
| 1732541 | 10.1021/jm00080a007 | Adenosine receptor A1 | 1 |
| 1732541 | 10.1021/jm00080a007 | Adenosine A2 receptor | 1 |
| 1732541 | 10.1021/jm00080a007 | Adenosine receptors; A1 & A2 | 1 |
Data from ChEMBL 36 via Core Engine