Compound Detail
CHEMBL230854
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COc1ccc(-n2cc3c(n2)c(N(C(=O)c2ccccc2)C(=O)c2ccccc2)nc2ccccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL230854 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCUWQJFWEUGAOQ-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
498.5
MW (Da)
6.07
ALogP
6
HBA
0
HBD
77.3
PSA (Ų)
0.27
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.95
Ki 1 meas. best 7.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | EC50 | 7.95 | 7.95 | 11.2 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 7.76 | 7.76 | 17.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | EC50 | = | 11.2 | nM | 7.95 | Antagonist activity at human adenosine A3 receptor expressed in CHO cells assess... | 17665891 |
| Adenosine receptor A3 | Ki | = | 17.2 | nM | 7.76 | Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... | 17665891 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17665891 | 10.1021/jm070123v | Adenosine receptor A3 | 4 |
| 17665891 | 10.1021/jm070123v | Adenosine receptor A1 | 2 |
| 17665891 | 10.1021/jm070123v | Adenosine receptor A2a | 2 |
Data from ChEMBL 36 via Core Engine