Compound Detail
CHEMBL439868
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CC(=O)c1ccc(NC(=O)COc2ccc(-c3cc4c([nH]3)c(=O)n(C)c(=O)n4C)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL439868 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGWSSATXJAYXNU-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
2.45
ALogP
7
HBA
2
HBD
115.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 8.45 | 8.45 | 3.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 3.548 | nM | 8.45 | Binding affinity to recombinant human adenosine A2B receptor | 16392813 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16392813 | 10.1021/jm0506221 | Adenosine receptor A2b | 3 |
| 16392813 | 10.1021/jm0506221 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine