Compound Detail
CHEMBL1094132
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Basic Information
| ChEMBL ID | CHEMBL1094132 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPQTVLZPPZHYEE-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
420.5
MW (Da)
5.19
ALogP
5
HBA
2
HBD
84.7
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.24
Ki 2 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.54 | 8.54 | 2.9 | 1 |
| Adenosine receptor A3 CHEMBL256 | IC50 | 8.24 | 8.24 | 5.7 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.54 | 6.54 | 290.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | IC50 | 5.88 | 5.88 | 1324.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 2.9 | nM | 8.54 | Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... | 20408530 |
| Adenosine receptor A3 | IC50 | = | 5.7 | nM | 8.24 | Antagonist activity human recombinant adenosine A3 receptor expressed in CHO cel... | 20408530 |
| Adenosine receptor A1 | Ki | = | 290.0 | nM | 6.54 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... | 20408530 |
| Adenosine receptor A2b | IC50 | = | 1324.0 | nM | 5.88 | Antagonist activity human recombinant adenosine A2B receptor expressed in CHO ce... | 20408530 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20408530 | 10.1021/jm901785w | Adenosine receptor A3 | 2 |
| 20408530 | 10.1021/jm901785w | Adenosine receptor A1 | 1 |
| 20408530 | 10.1021/jm901785w | Adenosine receptor A2a | 1 |
| 20408530 | 10.1021/jm901785w | Adenosine deaminase | 1 |
| 20408530 | 10.1021/jm901785w | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine