Compound Detail
CHEMBL350469
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Basic Information
| ChEMBL ID | CHEMBL350469 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQAXETYXJICKOZ-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
358.4
MW (Da)
2.09
ALogP
7
HBA
2
HBD
102.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 7.96 | 7.485 | 11.0 | 2 |
| Adenosine receptor A2b CHEMBL255 | Ki | 7.33 | 7.33 | 46.5 | 1 |
| Adenosine A2 receptor CHEMBL2094257 | Ki | 6.75 | 6.75 | 180.0 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 6.01 | 6.01 | 980.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.26 | 5.26 | 5500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 11.0 | nM | 7.96 | Binding affinity against A1 adenosine receptors of the central nervous system | 3016270 |
| Adenosine receptor A2b | Ki | = | 46.5 | nM | 7.33 | Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, usin... | 12014951 |
| Adenosine receptor A1 | Ki | = | 97.7 | nM | 7.01 | Binding affinity of specific [3H]R-PIA binding to rat Adenosine A1 receptor in H... | 12014951 |
| Adenosine A2 receptor | Ki | = | 180.0 | nM | 6.75 | Inhibition of 5'-(N-ethylcarbamoyl)adenosine-elicited stimulation of adenylate c... | 3346878 |
| Adenosine A2 receptor | Ki | = | 980.0 | nM | 6.01 | Binding affinity against A2 adenosine receptors of the central nervous system | 3016270 |
| Adenosine receptor A2a | Ki | = | 5500.0 | nM | 5.26 | Binding affinity at rat Adenosine A2A receptor by [3H]-CGS- 21680 displacement. | 12014951 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3346878 | 10.1021/jm00398a020 | Adenosine A2 receptor | 3 |
| 12014951 | 10.1021/jm0104318 | Adenosine receptor A2b | 1 |
| 12014951 | 10.1021/jm0104318 | Adenosine receptor A1 | 1 |
| 12014951 | 10.1021/jm0104318 | Adenosine receptor A2a | 1 |
| 3346878 | 10.1021/jm00398a020 | Adenosine receptor A1 | 1 |
| 3346878 | 10.1021/jm00398a020 | No relevant target | 1 |
| 3346878 | 10.1021/jm00398a020 | Adenosine receptors; A1 & A2 | 1 |
| 3016270 | 10.1021/jm00158a034 | Adenosine receptor A1 | 1 |
| 3016270 | 10.1021/jm00158a034 | Adenosine A2 receptor | 1 |
| 3016270 | 10.1021/jm00158a034 | Adenosine receptors; A1 & A2 | 1 |
| 19036477 | 10.1016/j.ejmech.2008.10.017 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine