Compound Detail
CHEMBL16866
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Basic Information
| ChEMBL ID | CHEMBL16866 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QSLQKBGBPSFDMJ-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
447.5
MW (Da)
2.92
ALogP
7
HBA
2
HBD
111.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 8.75 | 8.75 | 1.8 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 8.03 | 7.745 | 9.3 | 2 |
| Adenosine receptor A2a CHEMBL302 | Ki | 7.15 | 7.15 | 71.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 1.78 | nM | 8.75 | Antagonist activity against human A2B adenosine receptor expressed in HEK293 cel... | 10737749 |
| Adenosine receptor A1 | Ki | = | 9.3 | nM | 8.03 | Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex ... | 3806597 |
| Adenosine receptor A1 | Ki | = | 34.9 | nM | 7.46 | Antagonist activity against rat adenosine A1 receptor in rat brain membrane usin... | 10737749 |
| Adenosine receptor A2a | Ki | = | 71.1 | nM | 7.15 | Antagonist activity against adenosine A2A receptor in rat striatal membrane in p... | 10737749 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10737749 | 10.1021/jm990421v | Adenosine receptor A1 | 1 |
| 10737749 | 10.1021/jm990421v | Adenosine receptor A2a | 1 |
| 10737749 | 10.1021/jm990421v | Adenosine receptor A2b | 1 |
| 10737749 | 10.1021/jm990421v | Adenosine receptor A3 | 1 |
| 3806597 | 10.1021/jm00384a037 | Adenosine A2 receptor | 1 |
| 3806597 | 10.1021/jm00384a037 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine