Compound Detail
CHEMBL4064795
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Basic Information
| ChEMBL ID | CHEMBL4064795 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHMHGBZUFQHAIL-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
347.4
MW (Da)
2.53
ALogP
7
HBA
1
HBD
87.4
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.54
IC50 1 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 8.54 | 8.54 | 2.9 | 2 |
| Adenosine receptor A2a CHEMBL251 | IC50 | 7.01 | 7.01 | 98.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 2.9 | nM | 8.54 | Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell... | 28590753 |
| Adenosine receptor A2a | Ki | = | 2.9 | nM | 8.54 | Binding affinity to human adenosine A2A receptor measured by radioligand-based a... | 34695776 |
| Adenosine receptor A2a | IC50 | = | 98.0 | nM | 7.01 | Antagonist activity at human adenosine receptor A2A expressed in CHO cell membra... | 28590753 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28590753 | 10.1021/acs.jmedchem.7b00457 | Adenosine receptor A2a | 2 |
| 34695776 | 10.1016/j.ejmech.2021.113907 | Adenosine receptor A2a | 2 |
| 28590753 | 10.1021/acs.jmedchem.7b00457 | Adenosine receptor A3 | 1 |
| 28590753 | 10.1021/acs.jmedchem.7b00457 | Adenosine receptor A1 | 1 |
| 28590753 | 10.1021/acs.jmedchem.7b00457 | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine