Compound Detail
CHEMBL312989
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccc(C(=O)OCC(Cl)(Cl)Cl)cc2)C1C#Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL312989 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICBYHXVUZSOVQZ-VEWQFJOQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
653.0
MW (Da)
7.62
ALogP
7
HBA
1
HBD
94.4
PSA (Ų)
0.12
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 5.3 | 5.3 | 5000.0 | 1 |
| Adenosine receptor A3 CHEMBL3360 | Ki | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 5000.0 | nM | 5.3 | Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor. | 9258367 |
| Adenosine receptor A3 | Ki | = | 13000.0 | nM | 4.89 | 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