Compound Detail
CHEMBL2165804
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Basic Information
| ChEMBL ID | CHEMBL2165804 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNUJNGGYFNZUNB-UHFFFAOYSA-N |
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
324.4
MW (Da)
3.27
ALogP
5
HBA
1
HBD
73.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 8.74 | 7.9925 | 1.8 | 4 |
| Adenosine receptor A1 CHEMBL226 | Ki | 8.05 | 7.0467 | 9.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 1.8 | nM | 8.74 | Antagonist activity at human Adenosine receptor A2a assessed as inhibition of cA... | 22239465 |
| Adenosine receptor A2a | Ki | = | 1.8 | nM | 8.74 | Inhibition of human recombinant adenosine receptor A2a | 24164628 |
| Adenosine receptor A2a | Ki | = | 1.8 | nM | 8.74 | Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK2... | 35933788 |
| Adenosine receptor A1 | Ki | = | 9.0 | nM | 8.05 | Antagonist activity at human Adenosine receptor A1 assessed as inhibition of cAM... | 22239465 |
| Adenosine receptor A1 | Ki | = | 9.0 | nM | 8.05 | Inhibition of human recombinant adenosine A1 receptor | 24164628 |
| Adenosine receptor A2a | Ki | = | 1760.0 | nM | 5.75 | Antagonist activity at human adenosine A2A receptor | 30881617 |
| Adenosine receptor A1 | Ki | = | 9030.0 | nM | 5.04 | Antagonist activity at human adenosine A1 receptor | 30881617 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A2a | 2 |
| 22239465 | 10.1021/jm201640m | Adenosine receptor A1 | 1 |
| 22239465 | 10.1021/jm201640m | Adenosine receptor A2a | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A2b | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A1 | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A3 | 1 |
| 24164628 | 10.1021/jm4011669 | Rattus norvegicus | 1 |
| 30881617 | 10.1039/C8MD00540K | Adenosine receptor A1 | 1 |
| 30881617 | 10.1039/C8MD00540K | Adenosine receptor A2a | 1 |
| 35933788 | 10.1016/j.ejmech.2022.114620 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine