Compound Detail
CHEMBL2112337
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Basic Information
| ChEMBL ID | CHEMBL2112337 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DBFQHWKOYLSNEU-LSCFUAHRSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
386.4
MW (Da)
-0.33
ALogP
10
HBA
5
HBD
151.6
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine A2 receptor CHEMBL2094117 | IC50 | 7.17 | 7.17 | 68.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | IC50 | 7.17 | 7.17 | 68.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | IC50 | 6.01 | 6.01 | 977.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine A2 receptor | IC50 | = | 68.0 | nM | 7.17 | Concentration required for 50% inhibition of [3H]NECA binding on rat brain adeno... | 1875349 |
| Adenosine receptor A2a | IC50 | = | 68.0 | nM | 7.17 | Binding affinity against Adenosine A2A receptor in rat striatal membranes b disp... | 7707320 |
| Adenosine receptor A1 | IC50 | = | 977.0 | nM | 6.01 | Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adeno... | 1875349 |
| Adenosine receptor A1 | IC50 | = | 980.0 | nM | 6.01 | Binding affinity against Adenosine A1 receptor in rat brain membranes by displac... | 7707320 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1875349 | 10.1021/jm00112a035 | Rattus norvegicus | 15 |
| 11063610 | 10.1021/jm000287a | Phosphoglycerate kinase | 1 |
| 1875349 | 10.1021/jm00112a035 | Adenosine receptor A1 | 1 |
| 1875349 | 10.1021/jm00112a035 | Adenosine A2 receptor | 1 |
| 1875349 | 10.1021/jm00112a035 | Adenosine receptors; A1 & A2 | 1 |
| 7707320 | 10.1021/jm00007a014 | Adenosine receptor A1 | 1 |
| 7707320 | 10.1021/jm00007a014 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine