Compound Detail
CHEMBL415971
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Basic Information
| ChEMBL ID | CHEMBL415971 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKUGQQPPPJNXNP-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
342.4
MW (Da)
1.54
ALogP
7
HBA
3
HBD
124.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.34
IC50 1 meas. best 9.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL4975 | IC50 | 9.82 | 9.82 | 0.1 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 8.34 | 8.34 | 4.6 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 7.89 | 7.89 | 13.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | IC50 | = | 0.15 | nM | 9.82 | Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cy... | 2991519 |
| Adenosine receptor A1 | Ki | = | 4.6 | nM | 8.34 | Binding affinity against A1 adenosine receptors of the central nervous system | 3016270 |
| Adenosine A2 receptor | Ki | = | 13.0 | nM | 7.89 | Binding affinity against A2 adenosine receptors of the central nervous system | 3016270 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2991519 | 10.1021/jm00146a016 | Adenosine receptor A1 | 1 |
| 2991519 | 10.1021/jm00146a016 | Bos taurus | 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