Compound Detail
CHEMBL2112664
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Basic Information
| ChEMBL ID | CHEMBL2112664 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFXHWITVJAUCOT-JLMZAJLHSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
369.4
MW (Da)
1.51
ALogP
8
HBA
3
HBD
105.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 5.08 | 4.92 | 8260.0 | 2 |
| Adenosine receptor A2a CHEMBL302 | Ki | 4.24 | 4.24 | 57200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 8260.0 | nM | 5.08 | Affinity for the Adenosine A1 receptor in the absence of GTP (A1-GTP) by using [... | 7562934 |
| Adenosine receptor A1 | Ki | = | 17500.0 | nM | 4.76 | Affinity for the Adenosine A1 receptor in the presence of GTP (A1+GTP) by using ... | 7562934 |
| Adenosine receptor A2a | Ki | = | 57200.0 | nM | 4.24 | Binding affinity against Adenosine A2A receptor by using [3H]CGS-21680 as radiol... | 7562934 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7562934 | 10.1021/jm00020a014 | Adenosine receptor A1 | 2 |
| 7562934 | 10.1021/jm00020a014 | Rattus norvegicus | 1 |
| 7562934 | 10.1021/jm00020a014 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine