Compound Detail
CHEMBL305975
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Basic Information
| ChEMBL ID | CHEMBL305975 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GCKZXLFIXXZGHV-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
371.4
MW (Da)
4.34
ALogP
5
HBA
2
HBD
89.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.4
IC50 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.4 | 6.475 | 4.0 | 2 |
| Adenosine receptor A3 CHEMBL256 | IC50 | 8.1 | 8.1 | 7.9 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 4.07 | 4.07 | 84500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 4.0 | nM | 8.4 | Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor exp... | 22468757 |
| Adenosine receptor A3 | IC50 | = | 7.9 | nM | 8.1 | Antagonist activity at human adenosine A3 receptor expressed in CHO cells assess... | 22468757 |
| Adenosine receptor A3 | Ki | = | 28200.0 | nM | 4.55 | Binding affinity by its ability to displace [125I]AB-MECA from human adenosine A... | 10841801 |
| Adenosine receptor A1 | Ki | = | 84500.0 | nM | 4.07 | Displacement of [3H]DPCPX from adenosine A1 receptor of rat brain cortical membr... | 10841801 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22468757 | 10.1021/jm300087j | Adenosine receptor A3 | 2 |
| 10841801 | 10.1021/jm000002u | Adenosine receptor A3 | 1 |
| 10841801 | 10.1021/jm000002u | Adenosine receptor A1 | 1 |
| 10841801 | 10.1021/jm000002u | Adenosine receptor A2a | 1 |
| 22468757 | 10.1021/jm300087j | Adenosine receptor A2a | 1 |
| 22468757 | 10.1021/jm300087j | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine