Compound Detail
CHEMBL473648
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Basic Information
| ChEMBL ID | CHEMBL473648 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JIBITRQNBXVGNX-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
360.4
MW (Da)
3.17
ALogP
7
HBA
1
HBD
77.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL4975 | Ki | 9.42 | 9.42 | 0.4 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 7.81 | 7.81 | 15.5 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.7 | 6.7 | 199.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.68 | 6.68 | 211.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 0.38 | nM | 9.42 | Displacement of [3H]DPCPX from bovine brain cortical membrane adenosine A1 recep... | 19301821 |
| Adenosine receptor A3 | Ki | = | 15.5 | nM | 7.81 | Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed ... | 19301821 |
| Unchecked | Ki | = | 199.0 | nM | 6.7 | Displacement of [3H]CGS 21680 from bovine striatal membrane adenosine A2A recept... | 19301821 |
| Adenosine receptor A2a | Ki | = | 211.0 | nM | 6.68 | Displacement of [3H]NECA from human cloned adenosine A2A receptor expressed in C... | 19301821 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19301821 | 10.1021/jm8014876 | Adenosine receptor A1 | 2 |
| 19301821 | 10.1021/jm8014876 | Adenosine receptor A3 | 1 |
| 19301821 | 10.1021/jm8014876 | Adenosine receptor A2a | 1 |
| 19301821 | 10.1021/jm8014876 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine