Compound Detail
CHEMBL474016
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Basic Information
| ChEMBL ID | CHEMBL474016 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUQSIVIEDRMHRP-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
412.4
MW (Da)
2.69
ALogP
8
HBA
1
HBD
103.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.34
EC50 1 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.34 | 8.34 | 4.5 | 2 |
| Adenosine receptor A3 CHEMBL256 | EC50 | 7.44 | 7.44 | 36.3 | 1 |
| Adenosine receptor A1 CHEMBL4975 | Ki | 6.45 | 6.45 | 355.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 6.23 | 6.23 | 587.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 4.54 | nM | 8.34 | Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed ... | 19301821 |
| Adenosine receptor A3 | Ki | = | 4.54 | nM | 8.34 | Antagonist activity at human adenosine A3 receptor | 21511471 |
| Adenosine receptor A3 | EC50 | = | 36.3 | nM | 7.44 | Antagonist activity at human adenosine A3 receptor expressed in CHO cells assess... | 19301821 |
| Adenosine receptor A1 | Ki | = | 355.0 | nM | 6.45 | Displacement of [3H]DPCPX from bovine brain cortical membrane adenosine A1 recep... | 19301821 |
| Adenosine receptor A1 | Ki | = | 587.0 | nM | 6.23 | Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat brain membran... | 19301821 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19301821 | 10.1021/jm8014876 | Adenosine receptor A3 | 3 |
| 19301821 | 10.1021/jm8014876 | Adenosine receptor A1 | 3 |
| 19301821 | 10.1021/jm8014876 | Adenosine receptor A2a | 2 |
| 19301821 | 10.1021/jm8014876 | Hippocampus | 2 |
| 19301821 | 10.1021/jm8014876 | Unchecked | 1 |
| 21511471 | 10.1016/j.bmcl.2011.03.073 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine