Compound Detail
CHEMBL3121721
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Basic Information
| ChEMBL ID | CHEMBL3121721 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNNRPCIJBHGVIT-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
371.4
MW (Da)
1.35
ALogP
7
HBA
1
HBD
85.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 9.6 | 9.6 | 0.2 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 8.59 | 8.59 | 2.6 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 8.17 | 8.17 | 6.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 0.25 | nM | 9.6 | Displacement of [3H]-NECA from human recombinant adenosine A2A receptor expresse... | 24556147 |
| Adenosine receptor A1 | Ki | = | 1.59 | nM | 8.8 | Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor expressed... | 24556147 |
| Adenosine receptor A2b | Ki | = | 2.59 | nM | 8.59 | Binding affinity to human recombinant adenosine A2B receptor expressed in CHO ce... | 24556147 |
| Adenosine receptor A3 | Ki | = | 6.82 | nM | 8.17 | Displacement of [3H]-HEMADO from human recombinant adenosine A3 receptor express... | 24556147 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24556147 | 10.1016/j.ejmech.2014.01.045 | Cavia porcellus | 3 |
| 24556147 | 10.1016/j.ejmech.2014.01.045 | Unchecked | 3 |
| 24556147 | 10.1016/j.ejmech.2014.01.045 | Adenosine receptor A3 | 1 |
| 24556147 | 10.1016/j.ejmech.2014.01.045 | Adenosine receptor A2b | 1 |
| 24556147 | 10.1016/j.ejmech.2014.01.045 | Adenosine receptor A1 | 1 |
| 24556147 | 10.1016/j.ejmech.2014.01.045 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine