Compound Detail
CHEMBL3808747
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OCCCCOc1cc(CNc2nc3ccccc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3808747 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CDQGWLIHAIYKAX-BIYDSLDMSA-N |
2
Targets
2
Activities
1
Assay Types
7
PK Parameters
3
Publications
0
Known Names
Molecular Properties
519.6
MW (Da)
3.08
ALogP
9
HBA
5
HBD
129.2
PSA (Ų)
0.19
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/nucleoside cotransporter 2 CHEMBL5780 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
| Sodium/nucleoside cotransporter 2 CHEMBL1287616 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 129.9 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2598.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 6.567 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 110.0 | nM | Rattus norvegicus |
| F | 0.51 | % | Rattus norvegicus |
| T1/2 | 1.7 | hr | Rattus norvegicus |
| Tmax | 0.83 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/nucleoside cotransporter 2 | IC50 | = | 62.0 | nM | 7.21 | Inhibition of human CNT2 expressed in African green monkey COS7 cells assessed a... | 27007871 |
| Sodium/nucleoside cotransporter 2 | IC50 | = | 1500.0 | nM | 5.82 | 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 | Rattus norvegicus | 9 |
| 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