Compound Detail
CHEMBL3642983
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Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO[N+](=O)[O-])[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL3642983 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQCCXYDBPQBUNG-UUOKFMHZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
346.7
MW (Da)
-1.11
ALogP
11
HBA
3
HBD
171.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Ki | 8.15 | 8.15 | 7.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.05 | 6.05 | 900.0 | 1 |
| Adenosine A2 receptor CHEMBL2094257 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 7.0 | nM | 8.15 | Binding Assay: The affinities of selected Purine Derivatives for the adenosine A... | - |
| Adenosine receptor A3 | Ki | = | 900.0 | nM | 6.05 | Binding Assay: The affinities of selected Purine Derivatives for the adenosine A... | - |
| Adenosine A2 receptor | Ki | = | 10000.0 | nM | 5.0 | Binding Assay: The affinities of selected Purine Derivatives for the adenosine A... | - |
Data from ChEMBL 36 via Core Engine