Compound Detail
CHEMBL211862
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COc1ccc(-n2nc3c(NC(=O)C(c4ccccc4)c4ccccc4)nc4c([N+](=O)[O-])cccc4n3c2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL211862 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYQXAUGPKPPXNS-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
546.5
MW (Da)
4.72
ALogP
9
HBA
1
HBD
133.7
PSA (Ų)
0.23
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 9.1 | 9.1 | 0.8 | 2 |
| Adenosine receptor A1 CHEMBL4975 | Ki | 6.58 | 6.58 | 260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 0.8 | nM | 9.1 | Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... | 16789747 |
| Adenosine receptor A3 | Ki | = | 0.8 | nM | 9.1 | Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor exp... | 22468757 |
| Adenosine receptor A1 | Ki | = | 260.0 | nM | 6.58 | Displacement of [3H]DPCPX from adenosine A1 receptor in bovine brain membranes | 16789747 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16789747 | 10.1021/jm060373w | Adenosine receptor A2a | 2 |
| 16789747 | 10.1021/jm060373w | Adenosine receptor A1 | 2 |
| 22468757 | 10.1021/jm300087j | Adenosine receptor A3 | 2 |
| 16789747 | 10.1021/jm060373w | Adenosine receptor A3 | 1 |
| 22468757 | 10.1021/jm300087j | Unchecked | 1 |
| 22468757 | 10.1021/jm300087j | Adenosine receptors; A1 & A3 | 1 |
| 22468757 | 10.1021/jm300087j | Adenosine receptor A2a | 1 |
| 22468757 | 10.1021/jm300087j | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine