Compound Detail
CHEMBL381753
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CCCCCCCC/C=C\CCCCCCCCOCCCOP(=O)([O-])CO[C@H](CO)Cn1cnc2c(N)ncnc21.[Na+]
Basic Information
| ChEMBL ID | CHEMBL381753 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LKEBMTJXSPOYNP-KLFMVRIXSA-M |
| Parent Compound | CHEMBL1207266 |
| Active Moiety | CHEMBL1207266 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
611.8
MW (Da)
6.39
ALogP
10
HBA
3
HBD
154.8
PSA (Ų)
0.06
QED
2
Ro5 Violations
27
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human betaherpesvirus 5 CHEMBL371 | EC50 | 8.52 | 8.52 | 3.0 | 1 |
| Vaccinia virus CHEMBL613493 | EC50 | 7.75 | 7.75 | 18.0 | 1 |
| Cowpox virus CHEMBL612672 | EC50 | 7.47 | 7.47 | 34.0 | 1 |
| Murid betaherpesvirus 1 CHEMBL613495 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human betaherpesvirus 5 | EC50 | = | 3.0 | nM | 8.52 | Antiviral activity against HCMV AD-169 replication | 16539388 |
| Vaccinia virus | EC50 | = | 18.0 | nM | 7.75 | Antiviral activity against Vaccinia virus Copenhagen replication in HFF cells | 16539388 |
| Cowpox virus | EC50 | = | 34.0 | nM | 7.47 | Antiviral activity against Cowpox virus Brighton replication in HFF cells | 16539388 |
| Murid betaherpesvirus 1 | EC50 | = | 100.0 | nM | 7.0 | Antiviral activity against MCMV Smith replication | 16539388 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16539388 | 10.1021/jm050473m | HFF | 5 |
| 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 |
Data from ChEMBL 36 via Core Engine