Compound Detail
CHEMBL329342
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CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2cccc([N+](=O)[O-])c2)C1C#Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL329342 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KAVHLYKTLFUDAT-KDJFERLWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
6.00
ALogP
7
HBA
1
HBD
111.3
PSA (Ų)
0.13
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.07 | 8.07 | 8.6 | 1 |
| Adenosine receptor A3 CHEMBL3360 | Ki | 5.29 | 5.29 | 5070.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 8.58 | nM | 8.07 | Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor. | 9258367 |
| Adenosine receptor A3 | Ki | = | 5070.0 | nM | 5.29 | Displacement of specific [125I]AB-MECA binding at rat Adenosine A3 receptor in C... | 9258367 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9258367 | 10.1021/jm970091j | Adenosine receptor A3 | 2 |
| 9258367 | 10.1021/jm970091j | Adenosine receptor A1 | 1 |
| 9258367 | 10.1021/jm970091j | Adenosine receptor A2a | 1 |
| 9258367 | 10.1021/jm970091j | Unchecked | 1 |
| 9258367 | 10.1021/jm970091j | Adenosine receptors; A1 & A3 | 1 |
Data from ChEMBL 36 via Core Engine