Compound Detail
CHEMBL90282
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CCO/C(O)=C1\C(CC)=NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL90282 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KONCCLWVUNXYQJ-PNOGMODKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
491.6
MW (Da)
6.48
ALogP
5
HBA
1
HBD
68.1
PSA (Ų)
0.23
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.16 | 7.16 | 69.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 69.5 | nM | 7.16 | Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor. | 9258367 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9258367 | 10.1021/jm970091j | Adenosine receptor A1 | 1 |
| 9258367 | 10.1021/jm970091j | Adenosine receptor A2a | 1 |
| 9258367 | 10.1021/jm970091j | Adenosine receptor A3 | 1 |
| 9258367 | 10.1021/jm970091j | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine