Compound Detail
CHEMBL4541962
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Basic Information
| ChEMBL ID | CHEMBL4541962 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACBZBWFKUGVGRC-UHFFFAOYSA-N |
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
374.4
MW (Da)
3.89
ALogP
5
HBA
2
HBD
89.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 6.13
IC50 1 meas. best 8.37
Kd 1 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| AP2-associated protein kinase 1 CHEMBL3830 | IC50 | 8.37 | 8.37 | 4.3 | 1 |
| AP2-associated protein kinase 1 CHEMBL3830 | Kd | 8.17 | 8.17 | 6.7 | 1 |
| dengue virus type 2 CHEMBL613966 | EC50 | 6.13 | 5.96 | 739.0 | 2 |
| Dengue virus CHEMBL613757 | EC50 | 5.79 | 5.79 | 1640.0 | 1 |
| Ebolavirus CHEMBL4434621 | EC50 | 5.37 | 5.37 | 4240.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| AP2-associated protein kinase 1 | IC50 | = | 4.32 | nM | 8.37 | Displacement of tracer 222 from GST-tagged recombinant human AAK1 catalytic doma... | 31136173 |
| AP2-associated protein kinase 1 | Kd | = | 6.73 | nM | 8.17 | Binding affinity to wild type DNA-tagged human AAK1 (G25 to L333 residues) expre... | 31136173 |
| dengue virus type 2 | EC50 | = | 739.0 | nM | 6.13 | Ex vivo antiviral activity against Dengue virus 2 16881 infected in human MDDC a... | 31136173 |
| dengue virus type 2 | EC50 | = | 1640.0 | nM | 5.79 | Antiviral activity against Dengue virus 2 New Guinea C infected in human HuH7 ce... | 31136173 |
| Dengue virus | EC50 | = | 1640.0 | nM | 5.79 | Antiviral activity against DENV infected in human Huh-7 cells assessed as inhibi... | 37981443 |
| Ebolavirus | EC50 | = | 4240.0 | nM | 5.37 | Antiviral activity against Ebolavirus Kikwit isolate infected in human HuH7 cell... | 31136173 |
| Ebolavirus | EC50 | = | 4240.0 | nM | 5.37 | Antiviral activity against Ebola virus infected in human HeLa cells assessed as ... | 37981443 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31136173 | 10.1021/acs.jmedchem.9b00136 | dengue virus type 2 | 5 |
| 31136173 | 10.1021/acs.jmedchem.9b00136 | AP2-associated protein kinase 1 | 3 |
| 31136173 | 10.1021/acs.jmedchem.9b00136 | Huh-7 | 2 |
| 31136173 | 10.1021/acs.jmedchem.9b00136 | Ebolavirus | 2 |
| 31136173 | 10.1021/acs.jmedchem.9b00136 | Unchecked | 1 |
| 37981443 | 10.1016/j.ejmech.2023.115923 | Dengue virus | 1 |
| 37981443 | 10.1016/j.ejmech.2023.115923 | Vero C1008 | 1 |
| 37981443 | 10.1016/j.ejmech.2023.115923 | Ebolavirus | 1 |
Data from ChEMBL 36 via Core Engine