Compound Detail
CHEMBL4447165
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COc1cccc(Cn2c3ccc(-c4cccc(C#N)c4)cc3c3cc(-c4cccc(C(=N)N)c4)ccc32)c1
Basic Information
| ChEMBL ID | CHEMBL4447165 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ABWKBPAANQSPFK-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
7.34
ALogP
4
HBA
2
HBD
87.8
PSA (Ų)
0.18
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.71
IC50 1 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 3 CHEMBL4523954 | IC50 | 5.72 | 5.72 | 1910.0 | 1 |
| Zika virus CHEMBL4296612 | EC50 | 5.71 | 5.71 | 1950.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nonstructural protein 3 | IC50 | = | 1910.0 | nM | 5.72 | Inhibition of N-terminal unlinked Zika virus NS2B (45 to 96 residues) - NS3 (1 t... | 31344613 |
| Zika virus | EC50 | = | 1950.0 | nM | 5.71 | Antiviral activity against Zika virus H/PF/2013 infected in human HuH7 cells ass... | 31344613 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31344613 | 10.1016/j.ejmech.2019.07.007 | Unchecked | 1 |
| 31344613 | 10.1016/j.ejmech.2019.07.007 | Huh-7 | 1 |
| 31344613 | 10.1016/j.ejmech.2019.07.007 | Zika virus | 1 |
| 31344613 | 10.1016/j.ejmech.2019.07.007 | Nonstructural protein 3 | 1 |
Data from ChEMBL 36 via Core Engine