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Compound Detail

CHEMBL4847429

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Fc1cccc(NNc2nc(NCCOc3ccccc3)nc3[nH]cnc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4847429
Phase Preclinical
Structure Type MOL
InChI Key IXSBDQXQBWBBHQ-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
3.42
ALogP
7
HBA
4
HBD
99.8
PSA (Ų)
0.27
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18FN7O
MW 379.40
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.50

Activity Summary

IC50 7 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
West Nile virus
CHEMBL613730
 IC50 5.96 5.96 1100.0 1
Zika virus
CHEMBL4296612
 IC50 5.62 5.62 2400.0 1
dengue virus type 2
CHEMBL613966
 IC50 5.47 5.47 3400.0 1
Influenza A virus
CHEMBL613740
 IC50 5.2 5.015 6300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
West Nile virus IC50 = 1100.0 nM 5.96 Antiviral activity against West Nile virus lineage 1 (Italy/2009) infected in pr... 34273661
Zika virus IC50 = 2400.0 nM 5.62 Antiviral activity against Zika virus H/PF/2013 infected in pre-seeded Huh-7 cel... 34273661
dengue virus type 2 IC50 = 3400.0 nM 5.47 Antiviral activity against Dengue virus serotype 2 New Guinea C infected in pre-... 34273661
Influenza A virus IC50 = 6300.0 nM 5.2 Antiviral activity against Influenza A Puerto Rico/8/34/H1N1 infected in MDCK ce... 34273661
Influenza A virus IC50 = 14900.0 nM 4.83 Antiviral activity against Influenza A Puerto Rico/8/34/H1N1 infected in human A... 34273661

Literature References

PubMed DOI Target Context # Activities
34273661 10.1016/j.ejmech.2021.113683 ADMET 5
34273661 10.1016/j.ejmech.2021.113683 Unchecked 5
34273661 10.1016/j.ejmech.2021.113683 SARS-CoV-2 4
34273661 10.1016/j.ejmech.2021.113683 Influenza A virus 2
34273661 10.1016/j.ejmech.2021.113683 Huh-7 2
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 West Nile virus 1
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