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Compound Detail

CHEMBL4848338

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FC(F)(F)c1cccc(Nc2nc(NCCOc3ccccc3)nc3[nH]cnc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4848338
Phase Preclinical
Structure Type MOL
InChI Key XBNFLFRVPRLDOF-UHFFFAOYSA-N
6
Targets
17
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

414.4
MW (Da)
4.61
ALogP
6
HBA
3
HBD
87.8
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17F3N6O
MW 414.39
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.47

Activity Summary

IC50 17 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Zika virus
CHEMBL4296612
 IC50 6.3 6.12 500.0 3
SARS-CoV-2
CHEMBL4303835
 IC50 6.3 5.418 500.0 5
dengue virus type 2
CHEMBL613966
 IC50 6.05 5.815 900.0 2
West Nile virus
CHEMBL613730
 IC50 5.41 5.41 3900.0 1
Influenza A virus
CHEMBL613740
 IC50 5.28 5.14 5300.0 2
Unchecked
CHEMBL612545
 IC50 4.89 4.6433 12800.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Zika virus IC50 = 500.0 nM 6.3 Antiviral activity against Zika virus H/PF/2013 infected in pre-seeded Huh-7 cel... 34273661
SARS-CoV-2 IC50 = 500.0 nM 6.3 Antiviral activity against SARS-COV 2 infected in human Calu-3 cells assessed as... 34273661
Zika virus IC50 = 800.0 nM 6.1 Antiviral activity against Zika virus H/PF/2013 infected in pre-seeded Huh-7 cel... 34273661
dengue virus type 2 IC50 = 900.0 nM 6.05 Antiviral activity against Dengue virus serotype 2 New Guinea C infected in pre-... 34273661
Zika virus IC50 = 1100.0 nM 5.96 Antiviral activity against Zika virus H/PF/2013 infected in pre-seeded Huh-7 cel... 34273661
SARS-CoV-2 IC50 = 1900.0 nM 5.72 Antiviral activity against SARS-COV 2 infected in human Calu-3 cells assessed as... 34273661
dengue virus type 2 IC50 = 2600.0 nM 5.58 Antiviral activity against Dengue virus serotype 2 New Guinea C infected in pre-... 34273661
SARS-CoV-2 IC50 = 2700.0 nM 5.57 Antiviral activity against SARS-COV 2 infected in human Huh-7 cells assessed as ... 34273661
West Nile virus IC50 = 3900.0 nM 5.41 Antiviral activity against West Nile virus lineage 1 (Italy/2009) infected in pr... 34273661
Influenza A virus IC50 = 5300.0 nM 5.28 Antiviral activity against Influenza A Puerto Rico/8/34/H1N1 infected in MDCK ce... 34273661
SARS-CoV-2 IC50 = 5900.0 nM 5.23 Antiviral activity against SARS-COV 2 infected in human Caco-2 cells assessed as... 34273661
Influenza A virus IC50 = 9900.0 nM 5.0 Antiviral activity against Influenza A Puerto Rico/8/34/H1N1 infected in human A... 34273661
Unchecked IC50 = 12800.0 nM 4.89 Inhibition of full length ZIKA virus NS5 RNA dependent RNA polymerase incubated ... 34273661
Unchecked IC50 = 20800.0 nM 4.68 Inhibition of Dengue virus 2 NS3 RNA dependent RNA polymerase incubated for 10 m... 34273661
Unchecked IC50 = 43700.0 nM 4.36 Inhibition of full length Dengue virus 2 NS5 RNA dependent RNA polymerase incuba... 34273661
SARS-CoV-2 IC50 = 53400.0 nM 4.27 Antiviral activity against SARS-COV 2 infected in monkey Vero E6 cells assessed ... 34273661

Literature References

PubMed DOI Target Context # Activities
34273661 10.1016/j.ejmech.2021.113683 Influenza A virus 22
34273661 10.1016/j.ejmech.2021.113683 ADMET 14
34273661 10.1016/j.ejmech.2021.113683 Unchecked 8
34273661 10.1016/j.ejmech.2021.113683 SARS-CoV-2 7
34273661 10.1016/j.ejmech.2021.113683 dengue virus type 2 3
34273661 10.1016/j.ejmech.2021.113683 Zika virus 3
34273661 10.1016/j.ejmech.2021.113683 West Nile virus 3
34273661 10.1016/j.ejmech.2021.113683 Huh-7 2
34273661 10.1016/j.ejmech.2021.113683 No relevant target 1
34273661 10.1016/j.ejmech.2021.113683 MDCK 1
34273661 10.1016/j.ejmech.2021.113683 Vero C1008 1
34273661 10.1016/j.ejmech.2021.113683 Caco-2 1
34273661 10.1016/j.ejmech.2021.113683 Calu-3 1
34273661 10.1016/j.ejmech.2021.113683 A549 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