Compound Detail
CHEMBL521050
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O=c1nc(NO)ccn1[C@@H]1C=C[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
Basic Information
| ChEMBL ID | CHEMBL521050 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGRUQSSRYIMURL-SVRRBLITSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
465.1
MW (Da)
-0.16
ALogP
12
HBA
6
HBD
236.2
PSA (Ų)
0.16
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 29.7 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 210.0 | nM | 6.68 | Inhibition of HBV DNA polymerase | 17404006 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17404006 | 10.1128/aac.00001-07 | Unchecked | 1 |
| 19917760 | 10.1128/aac.01176-09 | Unchecked | 1 |
| 19917760 | 10.1128/aac.01176-09 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine