Compound Detail
CHEMBL188958
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Basic Information
| ChEMBL ID | CHEMBL188958 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXXOYJATCRBRHE-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
336.4
MW (Da)
4.24
ALogP
6
HBA
2
HBD
67.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 6.02 | 6.02 | 960.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.71 | 5.71 | 1940.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.53 | 5.53 | 2950.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 960.0 | nM | 6.02 | Inhibition of [125I]- AB-MECA binding to human adenosine A3 receptor expressed i... | 16033270 |
| Adenosine receptor A1 | Ki | = | 1940.0 | nM | 5.71 | Percent inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed... | 16033270 |
| Adenosine receptor A2a | Ki | = | 2950.0 | nM | 5.53 | Percent inhibition of [3H]ZM241,385 binding to human adenosine A2a receptor expr... | 16033270 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16033270 | 10.1021/jm050221l | Adenosine receptor A3 | 1 |
| 16033270 | 10.1021/jm050221l | Adenosine receptor A1 | 1 |
| 16033270 | 10.1021/jm050221l | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine