Compound Detail
CHEMBL2111777
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C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL2111777 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RIRGCFBBHQEQQH-XGFPXAKYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
385.4
MW (Da)
0.48
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 20000.0 | nM | 4.7 | Binding affinity for adenosine A1 receptor in rat brain membranes using [3H]CHA ... | 3005574 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3005574 | 10.1021/jm00153a008 | Mus musculus | 2 |
| 3005574 | 10.1021/jm00153a008 | Rattus norvegicus | 2 |
| 3005574 | 10.1021/jm00153a008 | Adenosine receptor A1 | 1 |
| 3005574 | 10.1021/jm00153a008 | Adenosine A2 receptor | 1 |
| 3005574 | 10.1021/jm00153a008 | Adenosine receptors; A1 & A2 | 1 |
Data from ChEMBL 36 via Core Engine