Compound Detail
CHEMBL102859
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Basic Information
| ChEMBL ID | CHEMBL102859 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ALAWEPCLEBECQL-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
276.3
MW (Da)
1.58
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.92
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Ki | 8.66 | 8.66 | 2.2 | 1 |
| Adenosine receptor A1 CHEMBL2304404 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 7.13 | 7.13 | 73.2 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.8 | 6.8 | 157.0 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 6.36 | 6.36 | 440.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.76 | 5.76 | 1722.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 2.2 | nM | 8.66 | Displacement of [3H]DPCPX from human recombinant A1 receptor expressed in CHOA1 ... | 31557025 |
| Adenosine receptor A1 | Ki | = | 19.0 | nM | 7.72 | Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes... | 1501234 |
| Adenosine receptor A2b | Ki | = | 73.2 | nM | 7.13 | Displacement of [3H]DPCPX from human recombinant A2B receptor expressed in human... | 31557025 |
| Adenosine receptor A2a | Ki | = | 157.0 | nM | 6.8 | Displacement of [3H]ZM241385 from human recombinant A2A receptor expressed in hu... | 31557025 |
| Adenosine A2 receptor | Ki | = | 440.0 | nM | 6.36 | Binding affinity against adenosine A2 receptor in rat striatal membranes using N... | 1501234 |
| Adenosine receptor A3 | Ki | = | 1722.0 | nM | 5.76 | Displacement of [3H]NECA from human A3 receptor expressed in human HeLa cell mem... | 31557025 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1501234 | 10.1021/jm00094a022 | Rattus norvegicus | 23 |
| 1501234 | 10.1021/jm00094a022 | Adenosine receptor A1 | 1 |
| 1501234 | 10.1021/jm00094a022 | Adenosine A2 receptor | 1 |
| 1501234 | 10.1021/jm00094a022 | Adenosine receptors; A1 & A2 | 1 |
| 31557025 | 10.1021/acs.jmedchem.9b01340 | Adenosine receptor A1 | 1 |
| 31557025 | 10.1021/acs.jmedchem.9b01340 | Adenosine receptor A2a | 1 |
| 31557025 | 10.1021/acs.jmedchem.9b01340 | Adenosine receptor A2b | 1 |
| 31557025 | 10.1021/acs.jmedchem.9b01340 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine