Compound Detail
CHEMBL2113045
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Basic Information
| ChEMBL ID | CHEMBL2113045 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNRSPEFTETXGNF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
321.4
MW (Da)
3.75
ALogP
5
HBA
2
HBD
75.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.13 | 7.13 | 74.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.83 | 5.83 | 1470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 74.0 | nM | 7.13 | Inhibition of [125I]- AB-MECA binding to human adenosine A3 receptor expressed i... | 16033270 |
| Adenosine receptor A1 | Ki | = | 1470.0 | nM | 5.83 | Percent inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed... | 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