Compound Detail
CHEMBL549563
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Basic Information
| ChEMBL ID | CHEMBL549563 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCYJILZJDFFIPA-IXPVHAAZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
396.2
MW (Da)
2.00
ALogP
8
HBA
3
HBD
105.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.12 | 7.12 | 75.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.61 | 5.61 | 2480.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.44 | 5.44 | 3630.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 75.0 | nM | 7.12 | Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expre... | 19375920 |
| Adenosine receptor A1 | Ki | = | 2480.0 | nM | 5.61 | Displacement of [3H]NECA from human recombinant adenosine A1 receptor expressed ... | 19375920 |
| Adenosine receptor A2a | Ki | = | 3630.0 | nM | 5.44 | Displacement of [3H]CGS21680 from human recombinant adenosine A2a receptor expre... | 19375920 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19375920 | 10.1016/j.bmc.2009.03.034 | Adenosine receptor A1 | 1 |
| 19375920 | 10.1016/j.bmc.2009.03.034 | Adenosine receptor A3 | 1 |
| 19375920 | 10.1016/j.bmc.2009.03.034 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine