Compound Detail
CHEMBL610150
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Nc1ncnc2c1ncn2C1O[C@H](CC(=O)NCc2cccc(I)c2Cl)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL610150 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCWAEDOYGZHEPF-ZBSNKJFMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
544.7
MW (Da)
0.99
ALogP
9
HBA
4
HBD
148.4
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.14 | 8.14 | 7.2 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 6.15 | 6.15 | 710.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 7.2 | nM | 8.14 | Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [1... | 11784146 |
| Adenosine receptor A1 | Ki | = | 710.0 | nM | 6.15 | Ability to displace [3H]DPCPX from Adenosine A1 receptor in rat cortical membran... | 11784146 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11784146 | 10.1021/jm010952v | Adenosine receptor A3 | 2 |
| 11784146 | 10.1021/jm010952v | Adenosine receptor A1 | 1 |
| 11784146 | 10.1021/jm010952v | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine