Compound Detail
CHEMBL417812
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O=C(O)COc1ccc(-c2nc3c(=O)n(Cc4ccccc4)c(=O)n(Cc4ccccc4)c3[nH]2)cc1
Basic Information
| ChEMBL ID | CHEMBL417812 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WDHLDLUOOPJCQL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
482.5
MW (Da)
3.11
ALogP
7
HBA
2
HBD
119.2
PSA (Ų)
0.35
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 6.17 | 6.17 | 679.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 5.75 | 5.75 | 1760.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 679.0 | nM | 6.17 | Antagonist activity against adenosine A1 receptor in rat brain membrane in prese... | 10737749 |
| Adenosine receptor A2b | Ki | = | 1760.0 | nM | 5.75 | Antagonist activity against human A2B adenosine receptor expressed in HEK293 cel... | 10737749 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10737749 | 10.1021/jm990421v | Adenosine receptor A1 | 1 |
| 10737749 | 10.1021/jm990421v | Adenosine receptor A2a | 1 |
| 10737749 | 10.1021/jm990421v | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine