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Compound Detail

CHEMBL3604367

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

Basic Information

ChEMBL ID CHEMBL3604367
Phase Preclinical
Structure Type MOL
InChI Key QTHFZXQQQMFMRD-OFLNYADTSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

268.2
MW (Da)
-0.82
ALogP
7
HBA
4
HBD
117.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H13FN4O3
MW 268.25
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.55

Activity Summary

IC50 3 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.0 6.0 1000.0 1
Yellow fever virus
CHEMBL613731
 IC50 4.82 4.82 15000.0 1
Measles morbillivirus
CHEMBL613738
 IC50 4.52 4.52 30200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of rabbit erythrocytic AdoHcy hydrolase using AdoHcy as substrate ass... 26260336
Yellow fever virus IC50 = 15000.0 nM 4.82 Antiviral activity against Yellow fever virus infected in African green monkey V... 26260336
Measles morbillivirus IC50 = 30200.0 nM 4.52 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 3
26260336 10.1016/j.bmc.2015.07.039 Respiratory syncytial virus 2
26260336 10.1016/j.bmc.2015.07.039 Cowpox virus 1
26260336 10.1016/j.bmc.2015.07.039 HeLa 1
26260336 10.1016/j.bmc.2015.07.039 Enterovirus C 1
26260336 10.1016/j.bmc.2015.07.039 Human alphaherpesvirus 2 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 Yellow fever virus 1
26260336 10.1016/j.bmc.2015.07.039 West Nile virus 1
26260336 10.1016/j.bmc.2015.07.039 MDCK 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 Dengue virus 1
26260336 10.1016/j.bmc.2015.07.039 Tacaribe virus 1

Data from ChEMBL 36 via Core Engine