Compound Detail
CHEMBL377781
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COc1ccc(-n2nc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)nc4c([N+](=O)[O-])cccc4n3c2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL377781 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYUHETHGBWSZDG-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
560.5
MW (Da)
4.44
ALogP
10
HBA
0
HBD
141.9
PSA (Ų)
0.17
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 6.47 | 6.465 | 342.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 342.0 | nM | 6.47 | Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed ... | 19301821 |
| Adenosine receptor A3 | Ki | = | 343.0 | nM | 6.46 | Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... | 16789747 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16789747 | 10.1021/jm060373w | Adenosine receptor A2a | 1 |
| 16789747 | 10.1021/jm060373w | Adenosine receptor A3 | 1 |
| 16789747 | 10.1021/jm060373w | Adenosine receptor A1 | 1 |
| 19301821 | 10.1021/jm8014876 | Adenosine receptor A3 | 1 |
| 19301821 | 10.1021/jm8014876 | Adenosine receptor A1 | 1 |
| 19301821 | 10.1021/jm8014876 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine