Compound Detail
CHEMBL5605003
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O=C(O)c1cc(Oc2ccc(F)cc2)c(F)cc1NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL5605003 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZESJWNZRKFIJL-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
531.9
MW (Da)
6.70
ALogP
5
HBA
2
HBD
101.9
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.47
EC50 1 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Zika virus CHEMBL4296612 | EC50 | 6.22 | 6.22 | 595.0 | 1 |
| NS3 CHEMBL5705861 | IC50 | 5.47 | 5.47 | 3395.0 | 1 |
| Nonstructural protein 3 CHEMBL4523954 | IC50 | 5.43 | 5.43 | 3670.0 | 1 |
| Genome polyprotein CHEMBL5980 | IC50 | 5.42 | 5.42 | 3765.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Zika virus | EC50 | = | 595.0 | nM | 6.22 | Functional immunofluorescence assay to measure dose dependent changes in antivir... | - |
| NS3 | IC50 | = | 3395.0 | nM | 5.47 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Nonstructural protein 3 | IC50 | = | 3670.0 | nM | 5.43 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Genome polyprotein | IC50 | = | 3765.0 | nM | 5.42 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5661955 | ADMET | 6 |
| - | 10.6019/CHEMBL5661943 | dengue virus type 2 | 5 |
| - | 10.6019/CHEMBL5661943 | Zika virus | 4 |
| - | 10.6019/CHEMBL5604063 | Genome polyprotein | 1 |
| - | 10.6019/CHEMBL5604062 | Nonstructural protein 3 | 1 |
| - | 10.6019/CHEMBL5604061 | NS3 | 1 |
Data from ChEMBL 36 via Core Engine