Compound Detail
CHEMBL382196
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCCCCCCCCCCCCCCCCCOCCOP(=O)([O-])CO[C@H](CO)Cn1cnc2c(N)ncnc21.[Na+]
Basic Information
| ChEMBL ID | CHEMBL382196 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPVVIBZWEYBMBF-SNYZSRNZSA-M |
| Parent Compound | CHEMBL487297 |
| Active Moiety | CHEMBL487297 |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
599.8
MW (Da)
6.22
ALogP
10
HBA
3
HBD
154.8
PSA (Ų)
0.08
QED
2
Ro5 Violations
27
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 10.0 | 10.0 | 0.1 | 1 |
| Human betaherpesvirus 5 CHEMBL371 | EC50 | 8.52 | 8.52 | 3.0 | 1 |
| Murid betaherpesvirus 1 CHEMBL613495 | EC50 | 8.52 | 8.52 | 3.0 | 1 |
| Vaccinia virus CHEMBL613493 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
| Cowpox virus CHEMBL612672 | EC50 | 7.7 | 7.7 | 20.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 5.81 | 5.795 | 1550.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 0.1 | nM | 10.0 | Antiviral activity against HIV-1 LAI infected in human MT2 cells assessed as p24... | 21719300 |
| Human betaherpesvirus 5 | EC50 | = | 3.0 | nM | 8.52 | Antiviral activity against HCMV AD-169 replication | 16539388 |
| Murid betaherpesvirus 1 | EC50 | = | 3.0 | nM | 8.52 | Antiviral activity against MCMV Smith replication | 16539388 |
| Vaccinia virus | EC50 | = | 10.0 | nM | 8.0 | Antiviral activity against Vaccinia virus Copenhagen replication in HFF cells | 16539388 |
| Cowpox virus | EC50 | = | 20.0 | nM | 7.7 | Antiviral activity against Cowpox virus Brighton replication in HFF cells | 16539388 |
| Hepatitis C virus | EC50 | = | 1550.0 | nM | 5.81 | Antiviral activity against Hepatitis C virus genotype 1b infected in human Huh-7... | 21719300 |
| Hepatitis C virus | EC50 | = | 1650.0 | nM | 5.78 | Antiviral activity against HCV JFH-1 infected in human Huh-7.5.1 cells after 48 ... | 21719300 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16539388 | 10.1021/jm050473m | HFF | 5 |
| 21719300 | 10.1016/j.bmc.2011.06.009 | Unchecked | 3 |
| 21719300 | 10.1016/j.bmc.2011.06.009 | Hepatitis C virus | 2 |
| 16539388 | 10.1021/jm050473m | Human betaherpesvirus 5 | 1 |
| 16539388 | 10.1021/jm050473m | Murid betaherpesvirus 1 | 1 |
| 16539388 | 10.1021/jm050473m | Vaccinia virus | 1 |
| 16539388 | 10.1021/jm050473m | Cowpox virus | 1 |
| 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 |
Data from ChEMBL 36 via Core Engine