Compound Detail
CHEMBL329722
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Basic Information
| ChEMBL ID | CHEMBL329722 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SPZIDRYLSXDAEF-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
341.8
MW (Da)
3.54
ALogP
6
HBA
1
HBD
85.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.12 | 8.115 | 7.7 | 2 |
| Adenosine receptor A2a CHEMBL302 | Ki | 6.97 | 6.97 | 106.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 6.55 | 6.55 | 283.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 7.66 | nM | 8.12 | In vitro binding affinity at human Adenosine A3 receptor from HEK293 cells by [1... | 8863790 |
| Adenosine receptor A3 | Ki | = | 7.7 | nM | 8.11 | Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CH... | 16821770 |
| Adenosine receptor A2a | Ki | = | 106.0 | nM | 6.97 | Displacement of [3H]-CGH 21680 from Adenosine A2A receptor of rat striatal membr... | 8863790 |
| Adenosine receptor A1 | Ki | = | 283.0 | nM | 6.55 | Displacement of [3H]-(R)-PIA from Adenosine A1 receptor of rat cerebral cortex m... | 8863790 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8863790 | 10.1021/jm960482i | Unchecked | 2 |
| 8863790 | 10.1021/jm960482i | Adenosine receptor A1 | 1 |
| 8863790 | 10.1021/jm960482i | Adenosine receptor A2a | 1 |
| 8863790 | 10.1021/jm960482i | Adenosine receptor A3 | 1 |
| 9667972 | 10.1021/jm980094b | Adenosine receptor A2b | 1 |
| 16821770 | 10.1021/jm051112+ | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine