Compound Detail
CHEMBL1277845
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Basic Information
| ChEMBL ID | CHEMBL1277845 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSILZVWVDRTSER-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
4.52
ALogP
7
HBA
0
HBD
78.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Ki | 7.36 | 7.36 | 43.6 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.3 | 6.3 | 501.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 43.6 | nM | 7.36 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-A1 c... | 20937560 |
| Adenosine receptor A2a | Ki | = | 501.2 | nM | 6.3 | Displacement of [3H]ZM241385 from human adenosine A2a receptor expressed in HeLa... | 20937560 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20937560 | 10.1016/j.bmc.2010.09.043 | Adenosine receptor A1 | 1 |
| 20937560 | 10.1016/j.bmc.2010.09.043 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 20937560 | 10.1016/j.bmc.2010.09.043 | Adenosine receptor A3 | 1 |
| 20937560 | 10.1016/j.bmc.2010.09.043 | Adenosine receptor A2b | 1 |
| 20937560 | 10.1016/j.bmc.2010.09.043 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine