Compound Detail
CHEMBL427736
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CCn1c(=O)n(CC2CC2)c(=O)c2[nH]c(-c3cnn(-c4ccc(C(F)(F)F)nc4)c3)nc21
Basic Information
| ChEMBL ID | CHEMBL427736 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQUMIZKQRHEKML-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
445.4
MW (Da)
2.58
ALogP
8
HBA
1
HBD
103.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.4 | 6.4 | 400.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.89 | 5.89 | 1280.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.64 | 5.64 | 2280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 16.0 | nM | 7.8 | Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expr... | 18321039 |
| Adenosine receptor A3 | Ki | = | 400.0 | nM | 6.4 | Displacement of [125I]ABMECA from human recombinant adenosine A3 receptor expres... | 18321039 |
| Adenosine receptor A1 | Ki | = | 1280.0 | nM | 5.89 | Displacement of [3H]CPX from human recombinant adenosine A1 receptor expressed i... | 18321039 |
| Adenosine receptor A2a | Ki | = | 2280.0 | nM | 5.64 | Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expr... | 18321039 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18321039 | 10.1021/jm7014815 | Unchecked | 3 |
| 18321039 | 10.1021/jm7014815 | Adenosine receptor A2b | 1 |
| 18321039 | 10.1021/jm7014815 | Adenosine receptor A1 | 1 |
| 18321039 | 10.1021/jm7014815 | Adenosine receptor A2a | 1 |
| 18321039 | 10.1021/jm7014815 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine