Compound Detail
CHEMBL4873306
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Basic Information
| ChEMBL ID | CHEMBL4873306 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEADPBLPCICJTD-CYYJNZCTSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
377.4
MW (Da)
4.40
ALogP
7
HBA
2
HBD
100.4
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| West Nile virus CHEMBL613730 | IC50 | 6.22 | 6.22 | 600.0 | 2 |
| Zika virus CHEMBL4296612 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| dengue virus type 2 CHEMBL613966 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| West Nile virus | IC50 | = | 600.0 | nM | 6.22 | Antiviral activity against West Nile virus lineage 1 (Italy/2009) infected in pr... | 34273661 |
| West Nile virus | IC50 | = | 600.0 | nM | 6.22 | Antiviral activity against West Nile virus lineage 1 (Italy/2009) infected in pr... | 34273661 |
| Zika virus | IC50 | = | 2800.0 | nM | 5.55 | Antiviral activity against Zika virus H/PF/2013 infected in pre-seeded Huh-7 cel... | 34273661 |
| dengue virus type 2 | IC50 | = | 4000.0 | nM | 5.4 | Antiviral activity against Dengue virus serotype 2 New Guinea C infected in pre-... | 34273661 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34273661 | 10.1016/j.ejmech.2021.113683 | Unchecked | 5 |
| 34273661 | 10.1016/j.ejmech.2021.113683 | ADMET | 4 |
| 34273661 | 10.1016/j.ejmech.2021.113683 | West Nile virus | 2 |
| 34273661 | 10.1016/j.ejmech.2021.113683 | Huh-7 | 1 |
| 34273661 | 10.1016/j.ejmech.2021.113683 | dengue virus type 2 | 1 |
| 34273661 | 10.1016/j.ejmech.2021.113683 | Zika virus | 1 |
| 34273661 | 10.1016/j.ejmech.2021.113683 | No relevant target | 1 |
| 34273661 | 10.1016/j.ejmech.2021.113683 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 34273661 | 10.1016/j.ejmech.2021.113683 | Tyrosine-protein kinase ABL1 | 1 |
| 34273661 | 10.1016/j.ejmech.2021.113683 | Tyrosine-protein kinase Fyn | 1 |
| 34273661 | 10.1016/j.ejmech.2021.113683 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 34273661 | 10.1016/j.ejmech.2021.113683 | CDK9/cyclin T1 | 1 |
Data from ChEMBL 36 via Core Engine