Compound Detail
CHEMBL117962
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Basic Information
| ChEMBL ID | CHEMBL117962 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJTWDMAAWUBSLI-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
267.3
MW (Da)
1.69
ALogP
4
HBA
1
HBD
62.5
PSA (Ų)
0.85
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.33 | 7.33 | 47.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 6.3 | 6.02 | 500.0 | 2 |
| Adenosine receptor A2b CHEMBL2237 | Ki | 5.16 | 5.16 | 7000.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 4.92 | 4.84 | 11900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 47.0 | nM | 7.33 | Binding affinity against human recombinant Adenosine A3 receptor stably expresse... | 12139454 |
| Adenosine receptor A1 | Ki | = | 500.0 | nM | 6.3 | Inhibition against Adenosine A1 receptor of rat fat cell membranes (functional a... | 12139454 |
| Adenosine receptor A1 | Ki | = | 1830.0 | nM | 5.74 | Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand... | 12139454 |
| Adenosine receptor A2b | Ki | = | 7000.0 | nM | 5.16 | Inhibition against A2B-Adenosine Receptor in mouse NIH 3T3 fibroblast cell membr... | 12139454 |
| Adenosine receptor A2a | Ki | = | 11900.0 | nM | 4.92 | Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 ... | 12139454 |
| Adenosine receptor A2a | Ki | = | 17200.0 | nM | 4.76 | Inhibition against A2A-Adenosine Receptor of rat PC12 cell membranes (functional... | 12139454 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12139454 | 10.1021/jm011093d | Adenosine receptor A1 | 2 |
| 12139454 | 10.1021/jm011093d | Adenosine receptor A2a | 2 |
| 12139454 | 10.1021/jm011093d | Adenosine receptor A3 | 1 |
| 12139454 | 10.1021/jm011093d | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine