Compound Detail
CHEMBL1812225
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CCCCCCCCCCCCCCCCOCCCOP(=O)([O-])CO[C@H](COC)Cn1cnc2c(N)ncnc21.[Na+]
Basic Information
| ChEMBL ID | CHEMBL1812225 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DQVNNTQRCYLTLK-SNYZSRNZSA-M |
| Parent Compound | CHEMBL1851710 |
| Active Moiety | CHEMBL1851710 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
599.8
MW (Da)
6.49
ALogP
10
HBA
2
HBD
143.8
PSA (Ų)
0.09
QED
2
Ro5 Violations
27
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.7 | 6.7 | 200.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 5.63 | 5.48 | 2360.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 200.0 | nM | 6.7 | Antiviral activity against HIV-1 LAI infected in human MT2 cells assessed as p24... | 21719300 |
| Hepatitis C virus | EC50 | = | 2360.0 | nM | 5.63 | Antiviral activity against Hepatitis C virus genotype 1b infected in human Huh-7... | 21719300 |
| Hepatitis C virus | EC50 | = | 4640.0 | nM | 5.33 | 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 | 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 |
Data from ChEMBL 36 via Core Engine