Compound Detail
CHEMBL27043
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Basic Information
| ChEMBL ID | CHEMBL27043 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RFYZESCOUUACOW-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
385.4
MW (Da)
1.24
ALogP
7
HBA
2
HBD
125.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 8.22 | 7.96 | 6.0 | 2 |
| Adenosine receptor A2b CHEMBL255 | Ki | 7.79 | 7.635 | 16.3 | 2 |
| Adenosine A2 receptor CHEMBL2094257 | Ki | 7.33 | 7.33 | 47.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 7.12 | 7.12 | 76.3 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.77 | 6.77 | 169.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 6.0 | nM | 8.22 | Binding affinity towards adenosine A1 receptor in rat cerebral cortical membrane... | 2993622 |
| Adenosine receptor A2b | Ki | = | 16.3 | nM | 7.79 | Antagonist activity against human A2B adenosine receptor expressed in HEK293 cel... | 10737749 |
| Adenosine receptor A1 | Ki | = | 20.0 | nM | 7.7 | Antagonist activity against adenosine A1 receptor in rat brain membrane in prese... | 10737749 |
| Adenosine receptor A2b | Ki | = | 33.11 | nM | 7.48 | Binding affinity to recombinant human adenosine A2B receptor | 16392813 |
| Adenosine A2 receptor | Ki | = | 47.0 | nM | 7.33 | Binding affinity against A2 adenosine receptor in guinea pig cerebral cortical s... | 2993622 |
| Adenosine receptor A2a | Ki | = | 76.3 | nM | 7.12 | Antagonist activity against adenosine A2A receptor in rat striatal membrane in p... | 10737749 |
| Adenosine receptor A2a | Ki | = | 169.82 | nM | 6.77 | Binding affinity to recombinant human adenosine A2A receptor | 16392813 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16392813 | 10.1021/jm0506221 | Adenosine receptor A2b | 3 |
| 16392813 | 10.1021/jm0506221 | Adenosine receptor A2a | 2 |
| 10737749 | 10.1021/jm990421v | Adenosine receptor A1 | 1 |
| 10737749 | 10.1021/jm990421v | Adenosine receptor A2a | 1 |
| 10737749 | 10.1021/jm990421v | Adenosine receptor A2b | 1 |
| 2993622 | 10.1021/jm00147a038 | Adenosine receptor A1 | 1 |
| 2993622 | 10.1021/jm00147a038 | Adenosine A2 receptor | 1 |
| 2993622 | 10.1021/jm00147a038 | Unchecked | 1 |
| 2993622 | 10.1021/jm00147a038 | No relevant target | 1 |
| 16392813 | 10.1021/jm0506221 | Adenosine A2 receptor | 1 |
Data from ChEMBL 36 via Core Engine