Compound Detail
CHEMBL3809613
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Nc1ncnc2c1nc(NCc1ccc(-c3ccccc3)c(OCCCCO)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL3809613 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMZYIJLWLZIWIH-HUBRGWSESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
536.6
MW (Da)
1.45
ALogP
12
HBA
6
HBD
181.0
PSA (Ų)
0.15
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/nucleoside cotransporter 2 CHEMBL5780 | IC50 | 6.03 | 6.03 | 940.0 | 1 |
| Sodium/nucleoside cotransporter 2 CHEMBL1287616 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/nucleoside cotransporter 2 | IC50 | = | 940.0 | nM | 6.03 | Inhibition of human CNT2 expressed in African green monkey COS7 cells assessed a... | 27007871 |
| Sodium/nucleoside cotransporter 2 | IC50 | = | 38000.0 | nM | 4.42 | Inhibition of rat CNT2 expressed in African green monkey COS7 cells assessed as ... | 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 | Rattus norvegicus | 1 |
| 27007871 | 10.1021/acs.jmedchem.5b01884 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine