Compound Detail
CHEMBL5202001
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O=C(c1ccc(C(F)(F)F)cc1O)c1[nH]c(Cl)c(Cl)c1-n1c(C(=O)c2ccc(C(F)(F)F)cc2O)cc(Cl)c1Sc1cccc[n+]1[O-]
Basic Information
| ChEMBL ID | CHEMBL5202001 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQBNRDSTXRMDGZ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
736.9
MW (Da)
8.46
ALogP
7
HBA
3
HBD
122.3
PSA (Ų)
0.07
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coxsackievirus A16 CHEMBL5209663 | IC50 | 5.97 | 5.97 | 1070.0 | 1 |
| Yellow fever virus CHEMBL613731 | IC50 | 5.5 | 5.5 | 3130.0 | 1 |
| Dengue virus CHEMBL613757 | IC50 | 5.43 | 5.43 | 3680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coxsackievirus A16 | IC50 | = | 1070.0 | nM | 5.97 | Antiviral activity against CA16 infected in human RD cells incubated for 3 days ... | 35598412 |
| Yellow fever virus | IC50 | = | 3130.0 | nM | 5.5 | Antiviral activity against YFV-17D infected in human BHK cells incubated for 7 d... | 35598412 |
| Dengue virus | IC50 | = | 3680.0 | nM | 5.43 | Antiviral activity against DENV-NGC-1 infected in human BHK cells incubated for ... | 35598412 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35598412 | 10.1016/j.ejmech.2022.114436 | ADMET | 7 |
| 35598412 | 10.1016/j.ejmech.2022.114436 | Unchecked | 4 |
| 35598412 | 10.1016/j.ejmech.2022.114436 | RD | 3 |
| 35598412 | 10.1016/j.ejmech.2022.114436 | Dengue virus | 1 |
| 35598412 | 10.1016/j.ejmech.2022.114436 | Zika virus | 1 |
| 35598412 | 10.1016/j.ejmech.2022.114436 | Japanese encephalitis virus | 1 |
| 35598412 | 10.1016/j.ejmech.2022.114436 | Yellow fever virus | 1 |
| 35598412 | 10.1016/j.ejmech.2022.114436 | Enterovirus A71 | 1 |
| 35598412 | 10.1016/j.ejmech.2022.114436 | Coxsackievirus | 1 |
| 35598412 | 10.1016/j.ejmech.2022.114436 | Coxsackievirus A16 | 1 |
Data from ChEMBL 36 via Core Engine