Compound Detail
CHEMBL290589
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Basic Information
| ChEMBL ID | CHEMBL290589 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVMSZKHUQAEDGT-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
391.4
MW (Da)
1.02
ALogP
7
HBA
2
HBD
132.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 8.07 | 8.07 | 8.5 | 2 |
| Adenosine receptor A2a CHEMBL302 | Ki | 7.12 | 7.12 | 75.0 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 6.94 | 6.94 | 115.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 8.5 | nM | 8.07 | Binding affinity for adenosine A1 receptor from rat brain membranes using [3H]PI... | 8410976 |
| Adenosine receptor A1 | Ki | = | 8.5 | nM | 8.07 | Binding affinity against A1 adenosine receptors of the central nervous system | 3016270 |
| Adenosine receptor A2a | Ki | = | 75.0 | nM | 7.12 | Binding affinity for adenosine A2A receptor from rat brain membranes using [3H]C... | 8410976 |
| Adenosine A2 receptor | Ki | = | 115.0 | nM | 6.94 | Binding affinity against A2 adenosine receptors of the central nervous system | 3016270 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8410976 | 10.1021/jm00070a007 | Adenosine receptor A1 | 1 |
| 8410976 | 10.1021/jm00070a007 | Adenosine receptor A2a | 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