Compound Detail
CHEMBL186322
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Basic Information
| ChEMBL ID | CHEMBL186322 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJBNWXOQBZXPPA-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
410.9
MW (Da)
2.34
ALogP
9
HBA
1
HBD
101.6
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 6.99 | 6.99 | 102.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.66 | 6.66 | 220.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 102.0 | nM | 6.99 | Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK2... | 21214204 |
| Adenosine receptor A1 | Ki | = | 220.0 | nM | 6.66 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 c... | 21214204 |
| Adenosine receptor A2a | Ki | = | 1100.0 | nM | 5.96 | Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor | 15294001 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21214204 | 10.1021/jm101349u | Unchecked | 2 |
| 15294001 | 10.1021/jm0498405 | Adenosine receptor A2a | 1 |
| 15294001 | 10.1021/jm0498405 | Adenosine receptor A1 | 1 |
| 21214204 | 10.1021/jm101349u | Adenosine receptor A1 | 1 |
| 21214204 | 10.1021/jm101349u | Adenosine receptor A2a | 1 |
| 21214204 | 10.1021/jm101349u | Adenosine receptor A3 | 1 |
| 21214204 | 10.1021/jm101349u | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine