Compound Detail
CHEMBL3114152
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Basic Information
| ChEMBL ID | CHEMBL3114152 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NAXWFMLBRMYPFB-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
361.8
MW (Da)
3.92
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 5.66 | 5.66 | 2200.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.23 | 5.23 | 5900.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 4.78 | 4.78 | 16500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 2200.0 | nM | 5.66 | Displacement of [3H]-NECA from human adenosine A2A receptor expressed in CHO cel... | 24518296 |
| Adenosine receptor A3 | Ki | = | 5900.0 | nM | 5.23 | Displacement of [3H]-HEMADO from human adenosine A3 receptor expressed in CHO ce... | 24518296 |
| Adenosine receptor A1 | Ki | = | 16500.0 | nM | 4.78 | Displacement of [3H]-CCPA from human adenosine A1 receptor expressed in CHO cell... | 24518296 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24518296 | 10.1016/j.bmc.2014.01.018 | Adenosine receptor A2b | 1 |
| 24518296 | 10.1016/j.bmc.2014.01.018 | Adenosine receptor A1 | 1 |
| 24518296 | 10.1016/j.bmc.2014.01.018 | Adenosine receptor A3 | 1 |
| 24518296 | 10.1016/j.bmc.2014.01.018 | Adenosine receptors; A1 & A3 | 1 |
| 24518296 | 10.1016/j.bmc.2014.01.018 | Adenosine receptor A2a | 1 |
| 24518296 | 10.1016/j.bmc.2014.01.018 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine