Compound Detail
CHEMBL450341
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Basic Information
| ChEMBL ID | CHEMBL450341 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UOQYIXROQIKTLQ-JYMLRBTQSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
371.5
MW (Da)
2.94
ALogP
4
HBA
2
HBD
84.8
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.22
Kd 1 meas. best 8.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Kd | 8.88 | 8.88 | 1.3 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.66 | 7.66 | 22.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 6.24 | 6.24 | 580.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.57 | 5.57 | 2700.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.36 | 5.36 | 4400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Kd | = | 1.318 | nM | 8.88 | Intrinsic activity at adenosine A1 receptor assessed as blockade of CPA in isola... | 17125265 |
| Adenosine receptor A1 | Ki | = | 6.0 | nM | 8.22 | Displacement of [3H]DPCPX from adenosine A1 receptor in rat cerebral cortex | 17125265 |
| Adenosine receptor A1 | Ki | = | 22.0 | nM | 7.66 | Displacement of [125I]ABA from human adenosine A1 receptor | 17125265 |
| Adenosine receptor A2b | Ki | = | 580.0 | nM | 6.24 | Displacement of [125I]3-(4-aminobenzyl)-8-phenyloxyacetate-1-propyl-xanthine fro... | 17125265 |
| Adenosine receptor A2a | Ki | = | 2700.0 | nM | 5.57 | Displacement of [3H]ZM-241385 from adenosine A2A receptor in rat striatal membra... | 17125265 |
| Adenosine receptor A2a | Ki | = | 4400.0 | nM | 5.36 | Displacement of [125I]ZM-241385 from human adenosine A2A receptor | 17125265 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17125265 | 10.1021/jm060539t | Adenosine receptor A1 | 3 |
| 17125265 | 10.1021/jm060539t | Adenosine receptor A2a | 2 |
| 17125265 | 10.1021/jm060539t | Adenosine receptor A2b | 1 |
| 17125265 | 10.1021/jm060539t | Adenosine receptor A3 | 1 |
| 17125265 | 10.1021/jm060539t | Adenosine receptors; A1 & A2a | 1 |
| 17125265 | 10.1021/jm060539t | Adenosine receptors; A1 & A2b | 1 |
| 21675777 | 10.1021/jm2004738 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine