Compound Detail
CHEMBL4790122
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Basic Information
| ChEMBL ID | CHEMBL4790122 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBWJYVUYQITPIR-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
5.31
ALogP
6
HBA
1
HBD
77.5
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 8.75 | 8.75 | 1.8 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.87 | 7.405 | 13.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 1.77 | nM | 8.75 | Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortex membrane... | 31780082 |
| Adenosine receptor A1 | Ki | = | 13.6 | nM | 7.87 | Binding affinity to human adenosine A1A receptor measured by radioligand-based a... | 34695776 |
| Adenosine receptor A1 | Ki | = | 116.0 | nM | 6.94 | Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell ... | 31780082 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31780082 | 10.1016/j.ejmech.2019.111879 | Adenosine receptor A2a | 3 |
| 31780082 | 10.1016/j.ejmech.2019.111879 | Adenosine receptor A1 | 2 |
| 31780082 | 10.1016/j.ejmech.2019.111879 | Adenosine receptor A2b | 2 |
| 31780082 | 10.1016/j.ejmech.2019.111879 | Adenosine receptor A3 | 2 |
| 34695776 | 10.1016/j.ejmech.2021.113907 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine