Compound Detail
CHEMBL610439
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CCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL610439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PQOPABQNSOMLKM-ZDMULTEQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
843.1
MW (Da)
6.40
ALogP
12
HBA
7
HBD
212.8
PSA (Ų)
0.03
QED
4
Ro5 Violations
28
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 9.66 | 9.66 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 0.22 | nM | 9.66 | Binding affinity for Adenosine A1 receptor using [3H]- CHA or [3H]- PIA | 1738138 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1738138 | 10.1021/jm00081a001 | Adenosine receptor A1 | 1 |
| 1738138 | 10.1021/jm00081a001 | Adenosine A2 receptor | 1 |
| 1738138 | 10.1021/jm00081a001 | Adenosine receptors; A1 & A2 | 1 |
Data from ChEMBL 36 via Core Engine