Compound Detail
CHEMBL2112619
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Basic Information
| ChEMBL ID | CHEMBL2112619 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUMCXPZUDNKPKF-FIXISWKDSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
319.4
MW (Da)
0.82
ALogP
8
HBA
3
HBD
105.3
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 6.96 | 6.645 | 110.0 | 4 |
| Adenosine receptor A2a CHEMBL302 | Ki | 4.73 | 4.73 | 18600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 110.0 | nM | 6.96 | Affinity for the Adenosine A1 receptor in the absence of GTP (A1-GTP) by using [... | 7562934 |
| Adenosine receptor A1 | Ki | = | 110.0 | nM | 6.96 | Affinity for adenosine A1 receptor was determined, in the absence of GTP in rat ... | 9371242 |
| Adenosine receptor A1 | Ki | = | 470.0 | nM | 6.33 | Affinity for the Adenosine A1 receptor in the presence of GTP (A1+GTP) by using ... | 7562934 |
| Adenosine receptor A1 | Ki | = | 470.0 | nM | 6.33 | Affinity for adenosine A1 receptor was determined, in the presence of GTP in rat... | 9371242 |
| Adenosine receptor A2a | Ki | = | 18600.0 | nM | 4.73 | Binding affinity against Adenosine A2A receptor by using [3H]CGS-21680 as radiol... | 7562934 |
| Adenosine receptor A2a | Ki | = | 18600.0 | nM | 4.73 | Affinity for adenosine A2a receptor was determined on rat striatal membrane usin... | 9371242 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9371242 | 10.1021/jm970176k | Adenosine receptor A1 | 3 |
| 7562934 | 10.1021/jm00020a014 | Adenosine receptor A1 | 2 |
| 7562934 | 10.1021/jm00020a014 | Rattus norvegicus | 1 |
| 7562934 | 10.1021/jm00020a014 | Adenosine receptor A2a | 1 |
| 9371242 | 10.1021/jm970176k | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine