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Compound Detail

CHEMBL3603846

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Cc1cnc(N)c2ncn([C@@H]3C=C(CO)[C@@H](O)[C@H]3O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3603846
Phase Preclinical
Structure Type MOL
InChI Key FDWQUSMWTNQFLG-FXAINCCUSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

276.3
MW (Da)
-0.48
ALogP
7
HBA
4
HBD
117.4
PSA (Ų)
0.55
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 C13H16N4O3
MW 276.30
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.92

Activity Summary

IC50 6 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.39 7.39 41.0 1
Influenza B virus
CHEMBL613129
 IC50 5.96 5.96 1100.0 1
Tacaribe virus
CHEMBL613131
 IC50 5.92 5.92 1200.0 1
Yellow fever virus
CHEMBL613731
 IC50 5.44 5.44 3600.0 1
Human betaherpesvirus 5
CHEMBL371
 IC50 5.19 5.19 6400.0 1
Influenza A virus
CHEMBL613740
 IC50 4.12 4.12 76000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 41.0 nM 7.39 Inhibition of rabbit erythrocytic AdoHcy hydrolase using AdoHcy as substrate ass... 26260336
Influenza B virus IC50 = 1100.0 nM 5.96 Antiviral activity against Influenza B virus infected in MDCK cells after 3 days... 26260336
Tacaribe virus IC50 = 1200.0 nM 5.92 Antiviral activity against Tacaribe virus infected in African green monkey Vero ... 26260336
Yellow fever virus IC50 = 3600.0 nM 5.44 Antiviral activity against Yellow fever virus infected in African green monkey V... 26260336
Human betaherpesvirus 5 IC50 = 6400.0 nM 5.19 Antiviral activity against HCMV infected in HFF after 3 days by neutral red dye-... 26260336
Influenza A virus IC50 = 76000.0 nM 4.12 Antiviral activity against Influenza A virus H5N1 infected in MDCK cells after 3... 26260336

Literature References

PubMed DOI Target Context # Activities
26260336 10.1016/j.bmc.2015.07.039 Unchecked 6
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 Yellow 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