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Compound Detail

CHEMBL3604361

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

Basic Information

ChEMBL ID CHEMBL3604361
Phase Preclinical
Structure Type MOL
InChI Key ARSGJCXAPPNIRH-ONOSFVFSSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

280.3
MW (Da)
-0.65
ALogP
7
HBA
4
HBD
117.4
PSA (Ų)
0.54
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 C12H13FN4O3
MW 280.26
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.71

Activity Summary

IC50 5 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.17 8.17 6.8 1
Human betaherpesvirus 5
CHEMBL371
 IC50 6.52 6.52 300.0 1
Influenza A virus
CHEMBL613740
 IC50 6.0 6.0 1000.0 1
Rift Valley fever virus
CHEMBL613130
 IC50 5.19 5.19 6400.0 1
Dengue virus
CHEMBL613757
 IC50 5.15 5.15 7100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 6.8 nM 8.17 Inhibition of rabbit erythrocytic AdoHcy hydrolase using AdoHcy as substrate ass... 26260336
Human betaherpesvirus 5 IC50 = 300.0 nM 6.52 Antiviral activity against HCMV infected in HFF after 3 days by neutral red dye-... 26260336
Influenza A virus IC50 = 1000.0 nM 6.0 Antiviral activity against Influenza A virus H5N1 infected in MDCK cells after 3... 26260336
Rift Valley fever virus IC50 = 6400.0 nM 5.19 Antiviral activity against Rift Valley fever virus infected in African green mon... 26260336
Dengue virus IC50 = 7100.0 nM 5.15 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 7
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 Vero 2
26260336 10.1016/j.bmc.2015.07.039 MDCK 2
26260336 10.1016/j.bmc.2015.07.039 Respiratory syncytial virus 2
26260336 10.1016/j.bmc.2015.07.039 unidentified adenovirus 1
36898483 10.1016/j.bmcl.2023.129219 Measles morbillivirus 1
26260336 10.1016/j.bmc.2015.07.039 Human betaherpesvirus 5 1
26260336 10.1016/j.bmc.2015.07.039 Influenza B virus 1
26260336 10.1016/j.bmc.2015.07.039 HFF 1
26260336 10.1016/j.bmc.2015.07.039 West Nile virus 1
26260336 10.1016/j.bmc.2015.07.039 Cowpox virus 1
26260336 10.1016/j.bmc.2015.07.039 Vaccinia virus 1
26260336 10.1016/j.bmc.2015.07.039 Enterovirus 1
26260336 10.1016/j.bmc.2015.07.039 Venezuelan equine encephalitis virus 1
26260336 10.1016/j.bmc.2015.07.039 NON-PROTEIN TARGET 1
26260336 10.1016/j.bmc.2015.07.039 SARS-CoV 1
26260336 10.1016/j.bmc.2015.07.039 HEL 1
26260336 10.1016/j.bmc.2015.07.039 A549 1

Data from ChEMBL 36 via Core Engine