Compound Detail
CHEMBL139931
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CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccccc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL139931 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FHFKIZWPIXKTAT-UYLCJRSKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
5.48
ALogP
7
HBA
1
HBD
111.3
PSA (Ų)
0.24
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 6.96 | 6.96 | 109.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.22 | 5.22 | 6030.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 109.0 | nM | 6.96 | Binding affinity against cloned human adenosine A3 receptor by radioligand bindi... | 8917655 |
| Adenosine receptor A1 | Ki | = | 6030.0 | nM | 5.22 | Binding affinity against adenosine A1 receptor in rat cerebral cortex membrane b... | 8917655 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8917655 | 10.1021/jm960457c | Adenosine receptor A1 | 1 |
| 8917655 | 10.1021/jm960457c | Adenosine receptor A2a | 1 |
| 8917655 | 10.1021/jm960457c | Adenosine receptor A3 | 1 |
| 8917655 | 10.1021/jm960457c | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine