Compound Detail
CHEMBL5564875
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N/C(=N\O)c1ccc(CN2CCc3cn(Cc4ccc(Br)cc4)c4cc(-c5ccc(/C(N)=N/O)s5)cc(c34)C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL5564875 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKTKUNLHQRNPKN-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
643.6
MW (Da)
5.57
ALogP
7
HBA
4
HBD
142.5
PSA (Ų)
0.08
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| dengue virus type 3 CHEMBL612717 | EC50 | 6.8 | 6.8 | 160.0 | 1 |
| dengue virus type 2 CHEMBL613966 | EC50 | 6.48 | 6.345 | 330.0 | 2 |
| dengue virus type 1 CHEMBL613360 | EC50 | 6.1 | 6.1 | 790.0 | 1 |
| Zika virus CHEMBL4296612 | EC50 | 5.85 | 5.85 | 1420.0 | 1 |
| dengue virus type 4 CHEMBL613728 | EC50 | 5.65 | 5.65 | 2250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| dengue virus type 3 | EC50 | = | 160.0 | nM | 6.8 | Antiviral activity Dengue virus 3 by cell based assay | 38382389 |
| dengue virus type 2 | EC50 | = | 330.0 | nM | 6.48 | Antiviral activity Dengue virus 2 D2Y10 by cell based assay | 38382389 |
| dengue virus type 2 | EC50 | = | 610.0 | nM | 6.21 | Antiviral activity Dengue virus 2 by cell based assay | 38382389 |
| dengue virus type 1 | EC50 | = | 790.0 | nM | 6.1 | Antiviral activity Dengue virus 1 by cell based assay | 38382389 |
| Zika virus | EC50 | = | 1420.0 | nM | 5.85 | Antiviral activity Zika virus by cell based assay | 38382389 |
| dengue virus type 4 | EC50 | = | 2250.0 | nM | 5.65 | Antiviral activity Dengue virus 4 by cell based assay | 38382389 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38382389 | 10.1016/j.ejmech.2024.116213 | dengue virus type 2 | 5 |
| 38382389 | 10.1016/j.ejmech.2024.116213 | dengue virus type 1 | 1 |
| 38382389 | 10.1016/j.ejmech.2024.116213 | dengue virus type 3 | 1 |
| 38382389 | 10.1016/j.ejmech.2024.116213 | dengue virus type 4 | 1 |
| 38382389 | 10.1016/j.ejmech.2024.116213 | Zika virus | 1 |
Data from ChEMBL 36 via Core Engine