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Compound Detail

CHEMBL4079082

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Nc1ncnn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4079082
Phase Preclinical
Structure Type MOL
InChI Key IGZFWIAREXANMY-KYXWUPHJSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

266.3
MW (Da)
-1.53
ALogP
8
HBA
4
HBD
126.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H14N4O4
MW 266.26
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.50

Activity Summary

EC50 4 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 8.46 8.46 3.5 2
Unchecked
CHEMBL612545
 EC50 8.15 8.15 7.0 1
Norovirus
CHEMBL4296584
 EC50 7.82 7.82 15.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 3.5 nM 8.46 Antiviral activity against Hepatitis C virus genotype 1b infected in human HuH7 ... 28124907
Hepatitis C virus EC50 = 3.5 nM 8.46 Antiviral activity against HCV 1b infected in human Huh-7 cells assessed as redu... 33835812
Unchecked EC50 = 7.0 nM 8.15 Antiviral activity against murine Norovirus infected in mouse RAW264.7 cells ass... 32294613
Norovirus EC50 = 15.0 nM 7.82 Antiviral activity against human Norovirus GI.1 infected in human HGT-1 cells as... 32294613

Literature References

PubMed DOI Target Context # Activities
32294613 10.1016/j.ejmech.2020.112198 Unchecked 3
33385837 10.1016/j.ejmech.2020.113101 Leishmania infantum 1
39018526 10.1021/acs.jmedchem.4c00899 MT4 1
39018526 10.1021/acs.jmedchem.4c00899 HEp-2 1
34450570 10.1016/j.bmc.2021.116364 Vero C1008 1
33835812 10.1021/acs.jmedchem.1c00071 MT4 1
33835812 10.1021/acs.jmedchem.1c00071 Huh-7 1
33835812 10.1021/acs.jmedchem.1c00071 Hepatitis C virus 1
33835812 10.1021/acs.jmedchem.1c00071 HEp-2 1
33835812 10.1021/acs.jmedchem.1c00071 Human orthopneumovirus 1
33385837 10.1016/j.ejmech.2020.113101 Macrophage 1
33385837 10.1016/j.ejmech.2020.113101 Unchecked 1
28124907 10.1021/acs.jmedchem.6b01594 Hepatitis C virus 1
33385837 10.1016/j.ejmech.2020.113101 Trypanosoma cruzi 1
33385837 10.1016/j.ejmech.2020.113101 Trypanosoma brucei rhodesiense 1
33385837 10.1016/j.ejmech.2020.113101 Trypanosoma brucei brucei 1
32294613 10.1016/j.ejmech.2020.112198 Norovirus 1
32294613 10.1016/j.ejmech.2020.112198 RAW264.7 1
28124907 10.1021/acs.jmedchem.6b01594 MT4 1
28124907 10.1021/acs.jmedchem.6b01594 Huh-7 1

Data from ChEMBL 36 via Core Engine