Compound Detail
CHEMBL210585
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Basic Information
| ChEMBL ID | CHEMBL210585 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQORHOPXTSANCX-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
439.5
MW (Da)
1.15
ALogP
7
HBA
2
HBD
118.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 8.35 | 8.35 | 4.5 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 7.49 | 7.49 | 32.6 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 6.95 | 6.95 | 113.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.73 | 6.73 | 185.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.96 | 5.96 | 1083.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 4.48 | nM | 8.35 | Displacement of [3H]PSB298 from human recombinant adenosine A2B receptor express... | 16821798 |
| Adenosine receptor A1 | Ki | = | 12.0 | nM | 7.92 | Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membra... | 16821798 |
| Adenosine receptor A2a | Ki | = | 32.6 | nM | 7.49 | Displacement of [3H]MSX2 from human recombinant adenosine A2A receptor expressed... | 16821798 |
| Adenosine receptor A2a | Ki | = | 113.0 | nM | 6.95 | Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membr... | 16821798 |
| Adenosine receptor A1 | Ki | = | 185.0 | nM | 6.73 | Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... | 16821798 |
| Adenosine receptor A3 | Ki | = | 1083.0 | nM | 5.96 | Displacement of [3H]PSB11 from human recombinant adenosine A3 receptor expressed... | 16821798 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16821798 | 10.1021/jm060277v | Adenosine receptor A2a | 2 |
| 16821798 | 10.1021/jm060277v | Adenosine receptor A1 | 2 |
| 16821798 | 10.1021/jm060277v | Adenosine receptor A3 | 1 |
| 16821798 | 10.1021/jm060277v | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine