Compound Detail
CHEMBL281129
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Basic Information
| ChEMBL ID | CHEMBL281129 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SKDHZLVHBMCDJG-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
301.3
MW (Da)
1.58
ALogP
9
HBA
1
HBD
100.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.92
IC50 2 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 8.92 | 8.92 | 1.2 | 2 |
| Adenosine receptor A2a CHEMBL251 | IC50 | 8.21 | 8.21 | 6.1 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 8.08 | 8.08 | 8.4 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 7.99 | 7.99 | 10.3 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 7.46 | 7.46 | 35.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | IC50 | 6.73 | 6.73 | 188.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 1.2 | nM | 8.92 | Displacement of [3H]- SCH-58261 binding at human Adenosine A2A receptor expresse... | 12646033 |
| Adenosine receptor A2a | Ki | = | 1.2 | nM | 8.92 | Binding affinity to human adenosine A2A receptor | 18637670 |
| Adenosine receptor A2a | IC50 | = | 6.1 | nM | 8.21 | Antagonist activity as inhibition of cAMP generation after agonist-modulation of... | 12646033 |
| Adenosine receptor A1 | Ki | = | 8.4 | nM | 8.08 | Displacement of [3H]- DPCPX binding at human Adenosine A1 receptor expressed in ... | 12646033 |
| Adenosine receptor A2b | Ki | = | 10.3 | nM | 7.99 | Displacement of [3H]- DPCPX from human adenosine A2B receptor expressed in HEK29... | 12646033 |
| Adenosine receptor A3 | Ki | = | 35.0 | nM | 7.46 | Displacement of [3H]- MRE 308F20 binding from human Adenosine A3 receptor expres... | 12646033 |
| Adenosine receptor A3 | IC50 | = | 188.0 | nM | 6.73 | Antagonist activity as inhibition of cAMP generation after agonist-modulation of... | 12646033 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12646033 | 10.1021/jm021023m | Adenosine receptor A2a | 2 |
| 12646033 | 10.1021/jm021023m | Adenosine receptor A3 | 2 |
| 12646033 | 10.1021/jm021023m | Adenosine receptor A1 | 1 |
| 12646033 | 10.1021/jm021023m | Adenosine receptor A2b | 1 |
| 18637670 | 10.1021/jm701594y | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine