Compound Detail
CHEMBL156863
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Basic Information
| ChEMBL ID | CHEMBL156863 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDUXPKISILVLFB-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
344.4
MW (Da)
1.78
ALogP
7
HBA
3
HBD
113.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 7.82 | 7.24 | 15.0 | 2 |
| Adenosine receptor A2b CHEMBL255 | Ki | 7.68 | 7.68 | 20.7 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 6.97 | 6.97 | 107.0 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 6.4 | 6.4 | 400.0 | 1 |
| Adenosine A2 receptor CHEMBL2094257 | Ki | 6.09 | 6.09 | 820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 15.0 | nM | 7.82 | Binding affinity against A1 adenosine receptors of the central nervous system | 3016270 |
| Adenosine receptor A2b | Ki | = | 20.7 | nM | 7.68 | Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, usin... | 12014951 |
| Adenosine receptor A2a | Ki | = | 107.0 | nM | 6.97 | Binding affinity at rat Adenosine A2A receptor by [3H]-CGS- 21680 displacement. | 12014951 |
| Adenosine receptor A1 | Ki | = | 220.0 | nM | 6.66 | Binding affinity of specific [3H]R-PIA binding to rat Adenosine A1 receptor in H... | 12014951 |
| Adenosine A2 receptor | Ki | = | 400.0 | nM | 6.4 | Binding affinity against A2 adenosine receptors of the central nervous system | 3016270 |
| Adenosine A2 receptor | Ki | = | 820.0 | nM | 6.09 | Inhibition of 5'-(N-ethylcarbamoyl)adenosine-elicited stimulation of adenylate c... | 3346878 |
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 |
Data from ChEMBL 36 via Core Engine