Compound Detail
CHEMBL269318
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Basic Information
| ChEMBL ID | CHEMBL269318 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFWPLYABTZBENI-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
227.3
MW (Da)
2.10
ALogP
5
HBA
1
HBD
55.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.39
Ki 2 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 5.64 | 5.64 | 2300.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 5.16 | 5.16 | 7000.0 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 2300.0 | nM | 5.64 | Binding affinity towards adenosine A1 receptor using [3H]N-cyclohexyladenosine i... | 3361571 |
| Adenosine receptor A1 | IC50 | = | 4100.0 | nM | 5.39 | Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprag... | 2374150 |
| Adenosine A2 receptor | Ki | = | 7000.0 | nM | 5.16 | Binding affinity against Adenosine-2 receptor with [3H]-NECA in rat striatal mem... | 3361571 |
| Adenosine A2 receptor | IC50 | = | 17000.0 | nM | 4.77 | Evaluated for the binding affinity towards the Adenosine A2 receptor in corpora ... | 2374150 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3361571 | 10.1021/jm00400a021 | Adenosine receptor A1 | 1 |
| 3361571 | 10.1021/jm00400a021 | Adenosine A2 receptor | 1 |
| 3361571 | 10.1021/jm00400a021 | Adenosine receptors; A1 & A2 | 1 |
| 2374150 | 10.1021/jm00170a031 | Rattus norvegicus | 1 |
| 2374150 | 10.1021/jm00170a031 | Adenosine receptor A1 | 1 |
| 2374150 | 10.1021/jm00170a031 | Adenosine A2 receptor | 1 |
Data from ChEMBL 36 via Core Engine