Compound Detail
CHEMBL188035
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Basic Information
| ChEMBL ID | CHEMBL188035 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQEYFHATXLFKKX-UHFFFAOYSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
275.3
MW (Da)
3.59
ALogP
4
HBA
1
HBD
50.9
PSA (Ų)
0.58
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.05
IC50 1 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.05 | 7.8567 | 9.0 | 3 |
| Adenosine receptor A3 CHEMBL256 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 9.0 | nM | 8.05 | Inhibition of [3H]MRE3008-F20 binding to human adenosine A3 receptor expressed i... | 16033279 |
| Adenosine receptor A3 | Ki | = | 9.0 | nM | 8.05 | Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor exp... | 22468757 |
| Adenosine receptor A3 | IC50 | = | 34.0 | nM | 7.47 | Antagonist activity at human adenosine A3 receptor expressed in CHO cells assess... | 22468757 |
| Adenosine receptor A3 | Ki | = | 34.0 | nM | 7.47 | Inhibition of cAMP accumulation in human adenosine A3 receptor assay as inhibiti... | 16033279 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16033279 | 10.1021/jm050125k | Adenosine receptor A1 | 2 |
| 16033279 | 10.1021/jm050125k | Adenosine receptor A2a | 2 |
| 16033279 | 10.1021/jm050125k | Adenosine receptor A2b | 2 |
| 16033279 | 10.1021/jm050125k | Adenosine receptor A3 | 2 |
| 22468757 | 10.1021/jm300087j | Adenosine receptor A3 | 2 |
| 22468757 | 10.1021/jm300087j | Adenosine receptor A2a | 1 |
| 22468757 | 10.1021/jm300087j | Adenosine receptor A1 | 1 |
| 22468757 | 10.1021/jm300087j | Unchecked | 1 |
| 22468757 | 10.1021/jm300087j | Adenosine receptors; A1 & A3 | 1 |
Data from ChEMBL 36 via Core Engine