Compound Detail
CHEMBL36963
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Basic Information
| ChEMBL ID | CHEMBL36963 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLLKJIKOSLBVIW-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
438.3
MW (Da)
2.98
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 8.68 | 8.68 | 2.1 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 8.6 | 8.6 | 2.5 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 7.85 | 7.85 | 14.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 2.1 | nM | 8.68 | Inhibition of [3H]CCPA binding to rat adenosine A1 receptor | 11906291 |
| Adenosine receptor A2b | Ki | = | 2.5 | nM | 8.6 | Inhibition of [3H]ZM-241385 binding to human adenosine A2B receptor | 11906291 |
| Adenosine receptor A2a | Ki | = | 14.0 | nM | 7.85 | Inhibition of [3H]MSX-2 binding to rat adenosine A2A receptor | 11906291 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11906291 | 10.1021/jm011049y | Adenosine receptor A1 | 1 |
| 11906291 | 10.1021/jm011049y | Adenosine receptor A2a | 1 |
| 11906291 | 10.1021/jm011049y | Adenosine receptor A2b | 1 |
| 11906291 | 10.1021/jm011049y | Adenosine receptors; A1 & A2b | 1 |
| 11906291 | 10.1021/jm011049y | Adenosine A2 receptor | 1 |
| 11906291 | 10.1021/jm011049y | Adenosine receptors; A2b & A3 | 1 |
Data from ChEMBL 36 via Core Engine