Compound Detail
CHEMBL1812223
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CCCCCCCCCCCCCCCCCCOCCOP(=O)([O-])CO[C@H](COC)Cn1cnc2c(N)ncnc21.[Na+]
Basic Information
| ChEMBL ID | CHEMBL1812223 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTWFFDOATJSSCF-YCBFMBTMSA-M |
| Parent Compound | CHEMBL1851947 |
| Active Moiety | CHEMBL1851947 |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
613.8
MW (Da)
6.88
ALogP
10
HBA
2
HBD
143.8
PSA (Ų)
0.08
QED
2
Ro5 Violations
28
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.52 | 7.52 | 30.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 5.84 | 5.73 | 1430.0 | 2 |
| Human betaherpesvirus 5 CHEMBL371 | EC50 | 5.81 | 5.81 | 1550.0 | 1 |
| Vaccinia virus CHEMBL613493 | EC50 | 4.74 | 4.74 | 18300.0 | 1 |
| Human alphaherpesvirus 1 CHEMBL377 | EC50 | 4.34 | 4.34 | 45700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 30.0 | nM | 7.52 | Antiviral activity against HIV-1 LAI infected in human MT2 cells assessed as p24... | 21719300 |
| Hepatitis C virus | EC50 | = | 1430.0 | nM | 5.84 | Antiviral activity against Hepatitis C virus genotype 1b infected in human Huh-7... | 21719300 |
| Human betaherpesvirus 5 | EC50 | = | 1550.0 | nM | 5.81 | Antiviral activity against Human cytomegalovirus infected in human HFF cells aft... | 21719300 |
| Hepatitis C virus | EC50 | = | 2380.0 | nM | 5.62 | Antiviral activity against HCV JFH-1 infected in human Huh-7.5.1 cells after 48 ... | 21719300 |
| Vaccinia virus | EC50 | = | 18300.0 | nM | 4.74 | Antiviral activity against Vaccinia virus infected in human HFF cells after 3 da... | 21719300 |
| Human alphaherpesvirus 1 | EC50 | = | 45700.0 | nM | 4.34 | Antiviral activity against Human herpesvirus 1 infected in human HFF cells after... | 21719300 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21719300 | 10.1016/j.bmc.2011.06.009 | Unchecked | 3 |
| 21719300 | 10.1016/j.bmc.2011.06.009 | Hepatitis C virus | 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 |
| 21719300 | 10.1016/j.bmc.2011.06.009 | Human alphaherpesvirus 1 | 1 |
| 21719300 | 10.1016/j.bmc.2011.06.009 | Human betaherpesvirus 5 | 1 |
| 21719300 | 10.1016/j.bmc.2011.06.009 | Vaccinia virus | 1 |
| 21719300 | 10.1016/j.bmc.2011.06.009 | Cowpox virus | 1 |
Data from ChEMBL 36 via Core Engine