Compound Detail
CHEMBL3809075
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COc1cc(-c2ccccc2)ccc1CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL3809075 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQVGUOCVZHFMRS-ZDXOVATRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
478.5
MW (Da)
1.31
ALogP
11
HBA
5
HBD
160.8
PSA (Ų)
0.26
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/nucleoside cotransporter 2 CHEMBL5780 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/nucleoside cotransporter 2 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of human CNT2 expressed in African green monkey COS7 cells assessed a... | 27007871 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27007871 | 10.1021/acs.jmedchem.5b01884 | Sodium/nucleoside cotransporter 2 | 2 |
| 27007871 | 10.1021/acs.jmedchem.5b01884 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine