Compound Detail
CHEMBL180887
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Basic Information
| ChEMBL ID | CHEMBL180887 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKDDLJQOABMYGI-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
339.4
MW (Da)
0.98
ALogP
8
HBA
3
HBD
122.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL302 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 7.14 | 7.14 | 72.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 30.0 | nM | 7.52 | Binding affinity towards Adenosine A2A receptor of rat brain tissues using [3H]Z... | 15664803 |
| Adenosine receptor A1 | Ki | = | 72.0 | nM | 7.14 | Binding affinity towards Adenosine A1 receptor of rat cerebral cortex using [3H]... | 15664803 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15664803 | 10.1016/j.bmcl.2004.11.062 | Adenosine receptor A2a | 1 |
| 15664803 | 10.1016/j.bmcl.2004.11.062 | Adenosine receptor A1 | 1 |
| 15664803 | 10.1016/j.bmcl.2004.11.062 | Adenosine receptors; A1 & A2a | 1 |
Data from ChEMBL 36 via Core Engine