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Compound Detail

CHEMBL3604362

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Nc1ncc(F)c2c1ncn2[C@@H]1C=C(CCO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3604362
Phase Preclinical
Structure Type MOL
InChI Key JYARFUJLAWMXMD-FXAINCCUSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

294.3
MW (Da)
-0.26
ALogP
7
HBA
4
HBD
117.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H15FN4O3
MW 294.29
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.56

Activity Summary

IC50 7 meas. best 6.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.84 6.84 145.0 1
Influenza B virus
CHEMBL613129
 IC50 6.0 6.0 1000.0 1
Rift Valley fever virus
CHEMBL613130
 IC50 5.89 5.89 1300.0 1
Yellow fever virus
CHEMBL613731
 IC50 5.82 5.82 1500.0 1
Human betaherpesvirus 5
CHEMBL371
 IC50 5.29 5.29 5100.0 1
Dengue virus
CHEMBL613757
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 145.0 nM 6.84 Inhibition of rabbit erythrocytic AdoHcy hydrolase using AdoHcy as substrate ass... 26260336
Influenza B virus IC50 = 1000.0 nM 6.0 Antiviral activity against Influenza B virus infected in MDCK cells after 3 days... 26260336
Rift Valley fever virus IC50 = 1300.0 nM 5.89 Antiviral activity against Rift Valley fever virus infected in African green mon... 26260336
Yellow fever virus IC50 = 1500.0 nM 5.82 Antiviral activity against Yellow fever virus infected in African green monkey V... 26260336
Human betaherpesvirus 5 IC50 = 5100.0 nM 5.29 Antiviral activity against HCMV infected in HFF after 3 days by neutral red dye-... 26260336
Dengue virus IC50 = 15000.0 nM 4.82 Antiviral activity against Dengue virus infected in African green monkey Vero ce... 26260336

Literature References

PubMed DOI Target Context # Activities
26260336 10.1016/j.bmc.2015.07.039 Unchecked 8
26260336 10.1016/j.bmc.2015.07.039 ADMET 5
26260336 10.1016/j.bmc.2015.07.039 Influenza A virus 3
26260336 10.1016/j.bmc.2015.07.039 Respiratory syncytial virus 2
26260336 10.1016/j.bmc.2015.07.039 Vero 2
26260336 10.1016/j.bmc.2015.07.039 MDCK 2
26260336 10.1016/j.bmc.2015.07.039 HeLa 1
26260336 10.1016/j.bmc.2015.07.039 Rift Valley fever virus 1
26260336 10.1016/j.bmc.2015.07.039 NON-PROTEIN TARGET 1
26260336 10.1016/j.bmc.2015.07.039 Venezuelan equine encephalitis virus 1
26260336 10.1016/j.bmc.2015.07.039 unidentified adenovirus 1
26260336 10.1016/j.bmc.2015.07.039 Enterovirus 1
26260336 10.1016/j.bmc.2015.07.039 Vaccinia virus 1
26260336 10.1016/j.bmc.2015.07.039 Cowpox virus 1
26260336 10.1016/j.bmc.2015.07.039 West Nile virus 1
26260336 10.1016/j.bmc.2015.07.039 HFF 1
26260336 10.1016/j.bmc.2015.07.039 Influenza B virus 1
26260336 10.1016/j.bmc.2015.07.039 Human betaherpesvirus 5 1
26260336 10.1016/j.bmc.2015.07.039 Dengue virus 1
26260336 10.1016/j.bmc.2015.07.039 Tacaribe virus 1

Data from ChEMBL 36 via Core Engine