Compound Detail
CHEMBL440720
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Basic Information
| ChEMBL ID | CHEMBL440720 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NZEOLXQTRIXHFL-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1185905 |
| Active Moiety | CHEMBL1185905 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
414.6
MW (Da)
5.15
ALogP
4
HBA
0
HBD
47.2
PSA (Ų)
0.42
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 5.7 | 5.7 | 2020.0 | 2 |
| Adenosine receptor A3 CHEMBL3360 | Ki | 5.37 | 5.37 | 4260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 2020.0 | nM | 5.7 | Displacement of [3H]AB-MECA from human Adenosine A3 receptor expressed in HEK ce... | 10514293 |
| Adenosine receptor A3 | Ki | = | 2020.0 | nM | 5.7 | Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor e... | 10052977 |
| Adenosine receptor A3 | Ki | = | 4260.0 | nM | 5.37 | Displacement of specific [125I]AB-MECA binding at rat Adenosine A3 receptor stab... | 10052977 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10052977 | 10.1021/jm980550w | Adenosine receptor A3 | 3 |
| 10052977 | 10.1021/jm980550w | Unchecked | 3 |
| 10514293 | 10.1021/jm990234x | Adenosine receptor A1 | 1 |
| 10514293 | 10.1021/jm990234x | Adenosine receptor A2a | 1 |
| 10514293 | 10.1021/jm990234x | Adenosine receptor A3 | 1 |
| 10052977 | 10.1021/jm980550w | Adenosine receptor A1 | 1 |
| 10052977 | 10.1021/jm980550w | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine