Compound Detail
CHEMBL105764
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Basic Information
| ChEMBL ID | CHEMBL105764 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSNWJDZMEHZCQN-KNTRCKAVSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
343.4
MW (Da)
4.27
ALogP
5
HBA
1
HBD
68.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 5.64 | 5.45 | 2270.0 | 3 |
| Adenosine receptor A2a CHEMBL302 | Ki | 4.84 | 4.75 | 14500.0 | 2 |
| Adenosine receptor A1 CHEMBL318 | Ki | 4.67 | 4.665 | 21500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 2270.0 | nM | 5.64 | Displacement of [125I]AB-MECA from adenosine A3 receptor from HEK293 cell membra... | 9703464 |
| Adenosine receptor A3 | Ki | = | 2270.0 | nM | 5.64 | Binding affinity to human adenosine A3 receptor | 18809334 |
| Adenosine receptor A3 | Ki | = | 8490.0 | nM | 5.07 | Binding affinity against cloned human adenosine A3 receptor by radioligand bindi... | 8917655 |
| Adenosine receptor A2a | Ki | = | 14500.0 | nM | 4.84 | Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatal memb... | 8917655 |
| Adenosine receptor A1 | Ki | = | 21500.0 | nM | 4.67 | Binding affinity against adenosine A1 receptor in rat cerebral cortex membrane b... | 8917655 |
| Adenosine receptor A1 | Ki | = | 21900.0 | nM | 4.66 | Binding affinity for adenosine A1 receptor as displacement of [3H]R-PIA from rat... | 9703464 |
| Adenosine receptor A2a | Ki | = | 21800.0 | nM | 4.66 | Binding affinity for adenosine A2A receptor as displacement of [3H]-CGS- 21680 f... | 9703464 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18809334 | 10.1016/j.bmc.2008.08.048 | Transient receptor potential cation channel subfamily V member 1 | 3 |
| 18809334 | 10.1016/j.bmc.2008.08.048 | Adenosine receptor A3 | 2 |
| 9703464 | 10.1021/jm980093j | Adenosine receptor A1 | 1 |
| 9703464 | 10.1021/jm980093j | Adenosine receptor A2a | 1 |
| 9703464 | 10.1021/jm980093j | Adenosine receptor A3 | 1 |
| 9703464 | 10.1021/jm980093j | Unchecked | 1 |
| 8917655 | 10.1021/jm960457c | Adenosine receptor A1 | 1 |
| 8917655 | 10.1021/jm960457c | Adenosine receptor A2a | 1 |
| 8917655 | 10.1021/jm960457c | Adenosine receptor A3 | 1 |
| 8917655 | 10.1021/jm960457c | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine