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Compound Detail

CHEMBL4845724

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Fc1cccc(Nc2nc(NCCOc3ccccc3)nc3[nH]cnc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4845724
Phase Preclinical
Structure Type MOL
InChI Key GAAJEKAMQCTDME-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
3.73
ALogP
6
HBA
3
HBD
87.8
PSA (Ų)
0.43
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 C19H17FN6O
MW 364.38
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.55

Activity Summary

IC50 6 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Zika virus
CHEMBL4296612
 IC50 5.54 5.54 2900.0 1
dengue virus type 2
CHEMBL613966
 IC50 4.92 4.92 12000.0 1
Influenza A virus
CHEMBL613740
 IC50 4.85 4.765 14000.0 2
Unchecked
CHEMBL612545
 IC50 4.72 4.615 18900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Zika virus IC50 = 2900.0 nM 5.54 Antiviral activity against Zika virus H/PF/2013 infected in pre-seeded Huh-7 cel... 34273661
dengue virus type 2 IC50 = 12000.0 nM 4.92 Antiviral activity against Dengue virus serotype 2 New Guinea C infected in pre-... 34273661
Influenza A virus IC50 = 14000.0 nM 4.85 Antiviral activity against Influenza A Puerto Rico/8/34/H1N1 infected in MDCK ce... 34273661
Unchecked IC50 = 18900.0 nM 4.72 Inhibition of full length ZIKA virus NS5 RNA dependent RNA polymerase incubated ... 34273661
Influenza A virus IC50 = 20800.0 nM 4.68 Antiviral activity against Influenza A Puerto Rico/8/34/H1N1 infected in human A... 34273661
Unchecked IC50 = 31200.0 nM 4.51 Inhibition of Dengue virus 2 NS3 RNA dependent RNA polymerase incubated for 10 m... 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 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 CDK9/cyclin T1 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 Tyrosine-protein kinase Fyn 1
34273661 10.1016/j.ejmech.2021.113683 Tyrosine-protein kinase ABL1 1
34273661 10.1016/j.ejmech.2021.113683 Proto-oncogene tyrosine-protein kinase Src 1
34273661 10.1016/j.ejmech.2021.113683 Calu-3 1
34273661 10.1016/j.ejmech.2021.113683 Caco-2 1
34273661 10.1016/j.ejmech.2021.113683 Vero C1008 1
34273661 10.1016/j.ejmech.2021.113683 MDCK 1
34273661 10.1016/j.ejmech.2021.113683 West Nile virus 1
34273661 10.1016/j.ejmech.2021.113683 Zika virus 1
34273661 10.1016/j.ejmech.2021.113683 dengue virus type 2 1
34273661 10.1016/j.ejmech.2021.113683 A549 1

Data from ChEMBL 36 via Core Engine