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Compound Detail

CHEMBL3604364

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Nc1nc(F)cc2c1ncn2[C@@H]1C=C(CCO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3604364
Phase Preclinical
Structure Type MOL
InChI Key STALKTAKPTUXFI-FXAINCCUSA-N
3
Targets
3
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)
0.46
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 0.54

Activity Summary

IC50 3 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis B virus
CHEMBL613497
 IC50 6.0 6.0 990.0 1
Yellow fever virus
CHEMBL613731
 IC50 4.54 4.54 29000.0 1
Measles morbillivirus
CHEMBL613738
 IC50 4.05 4.05 89800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis B virus IC50 = 990.0 nM 6.0 Antiviral activity against HBV infected in human HepG22.2.15 cells after 3 days ... 26260336
Yellow fever virus IC50 = 29000.0 nM 4.54 Antiviral activity against Yellow fever virus infected in African green monkey V... 26260336
Measles morbillivirus IC50 = 89800.0 nM 4.05 Antiviral activity against Measles virus infected in African green monkey CV1 ce... 26260336

Literature References

PubMed DOI Target Context # Activities
26260336 10.1016/j.bmc.2015.07.039 ADMET 5
26260336 10.1016/j.bmc.2015.07.039 Unchecked 5
26260336 10.1016/j.bmc.2015.07.039 Respiratory syncytial virus 2
26260336 10.1016/j.bmc.2015.07.039 HepG2 1
26260336 10.1016/j.bmc.2015.07.039 HeLa 1
26260336 10.1016/j.bmc.2015.07.039 Human alphaherpesvirus 1 1
26260336 10.1016/j.bmc.2015.07.039 Hepatitis C virus 1
26260336 10.1016/j.bmc.2015.07.039 SARS-CoV 1
26260336 10.1016/j.bmc.2015.07.039 Venezuelan equine encephalitis virus 1
26260336 10.1016/j.bmc.2015.07.039 Influenza A virus 1
26260336 10.1016/j.bmc.2015.07.039 Vaccinia virus 1
26260336 10.1016/j.bmc.2015.07.039 West Nile virus 1
26260336 10.1016/j.bmc.2015.07.039 Yellow fever virus 1
26260336 10.1016/j.bmc.2015.07.039 MDCK 1
26260336 10.1016/j.bmc.2015.07.039 HFF 1
26260336 10.1016/j.bmc.2015.07.039 Vero 1
26260336 10.1016/j.bmc.2015.07.039 Measles morbillivirus 1
26260336 10.1016/j.bmc.2015.07.039 Hepatitis 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

Data from ChEMBL 36 via Core Engine