Compound Detail
CHEMBL1812319
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CCCCCCCCCCCCCCCCOCCCOP(=O)([O-])COC(COCC)Cn1cnc2c(N)nc(N)nc21.[Na+]
Basic Information
| ChEMBL ID | CHEMBL1812319 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MPMFOHLWZHCLGK-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1851709 |
| Active Moiety | CHEMBL1851709 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
628.8
MW (Da)
6.46
ALogP
11
HBA
3
HBD
169.9
PSA (Ų)
0.07
QED
3
Ro5 Violations
28
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 4.74 | 4.725 | 18200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 18200.0 | nM | 4.74 | Antiviral activity against Hepatitis C virus genotype 1b infected in human Huh-7... | 21719300 |
| Hepatitis C virus | EC50 | = | 19500.0 | nM | 4.71 | Antiviral activity against HCV JFH-1 infected in human Huh-7.5.1 cells after 48 ... | 21719300 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21719300 | 10.1016/j.bmc.2011.06.009 | Hepatitis C virus | 2 |
| 21719300 | 10.1016/j.bmc.2011.06.009 | Unchecked | 2 |
| 21719300 | 10.1016/j.bmc.2011.06.009 | ADMET | 1 |
| 21719300 | 10.1016/j.bmc.2011.06.009 | Human immunodeficiency virus 1 | 1 |
| 21719300 | 10.1016/j.bmc.2011.06.009 | MT2 | 1 |
Data from ChEMBL 36 via Core Engine