Compound Detail
CHEMBL611268
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O=[N+]([O-])c1ccc(CSc2nc3cc(Cl)c(Cl)cc3n2C2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
Basic Information
| ChEMBL ID | CHEMBL611268 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CJRNZRWIHYAESJ-NGHJQRJNSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
486.3
MW (Da)
3.16
ALogP
9
HBA
3
HBD
130.9
PSA (Ų)
0.28
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
| Human betaherpesvirus 5 CHEMBL371 | IC50 | 4.5 | 4.45 | 32000.0 | 2 |
| Human alphaherpesvirus 1 CHEMBL377 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 30000.0 | nM | 4.52 | The inhibition of KB cell growth was determined | 8071942 |
| Human betaherpesvirus 5 | IC50 | = | 32000.0 | nM | 4.5 | Tested for the visual cytotoxicity on HFF cells at the time of human cytomegalov... | 8071942 |
| Human betaherpesvirus 5 | IC50 | = | 40000.0 | nM | 4.4 | Activity against human cytomegalovirus (HCMV) using plaque reduction assay | 8071942 |
| Human alphaherpesvirus 1 | IC50 | = | 40000.0 | nM | 4.4 | Tested for anti-viral activity against Herpes simplex virus type-1 using ELISA. | 8071942 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8071942 | 10.1021/jm00044a015 | Human betaherpesvirus 5 | 2 |
| 8071942 | 10.1021/jm00044a015 | Human alphaherpesvirus 1 | 1 |
| 8071942 | 10.1021/jm00044a015 | KB | 1 |
Data from ChEMBL 36 via Core Engine