Compound Detail
CHEMBL1097050
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Basic Information
| ChEMBL ID | CHEMBL1097050 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKKXZLPWXCLBDA-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
5.00
ALogP
6
HBA
1
HBD
81.9
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.34 | 7.34 | 45.2 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.95 | 5.95 | 1136.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 45.2 | nM | 7.34 | Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... | 20408530 |
| Adenosine receptor A2a | Ki | = | 1136.0 | nM | 5.95 | Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... | 20408530 |
| Adenosine receptor A1 | Ki | = | 2400.0 | nM | 5.62 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... | 20408530 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20408530 | 10.1021/jm901785w | Adenosine receptor A3 | 1 |
| 20408530 | 10.1021/jm901785w | Adenosine receptor A2a | 1 |
| 20408530 | 10.1021/jm901785w | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine