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Compound Detail

CHEMBL4874341

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

Basic Information

ChEMBL ID CHEMBL4874341
Phase Preclinical
Structure Type MOL
InChI Key ZNSOHSBEXPSDBY-BDODKLCJSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

329.1
MW (Da)
0.91
ALogP
6
HBA
3
HBD
97.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H10BrFN4O2
MW 329.13
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.26

Activity Summary

EC50 5 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Marburgvirus
CHEMBL4296577
 EC50 7.0 7.0 100.0 1
Zaire ebolavirus
CHEMBL4513181
 EC50 6.96 6.96 110.0 1
Measles morbillivirus
CHEMBL613738
 EC50 5.92 5.835 1200.0 2
Norovirus
CHEMBL4296584
 EC50 5.19 5.19 6400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Marburgvirus EC50 = 100.0 nM 7.0 Antiviral activity against Marburgvirus Angola infected in African green monkey ... 33766766
Zaire ebolavirus EC50 = 110.0 nM 6.96 Antiviral activity against Zaire ebola virus infected in African green monkey Ve... 33766766
Measles morbillivirus EC50 = 1200.0 nM 5.92 Antiviral activity against Measles virus infected in African green monkey Vero c... 33766766
Measles morbillivirus EC50 = 1800.0 nM 5.75 Antiviral activity against Measles virus infected in African green monkey Vero c... 33766766
Norovirus EC50 = 6400.0 nM 5.19 Antiviral activity against Norovirus infected in human HG23 cells 33766766

Literature References

PubMed DOI Target Context # Activities
33766766 10.1016/j.bmcl.2021.127985 ADMET 5
33766766 10.1016/j.bmcl.2021.127985 Measles morbillivirus 2
33766766 10.1016/j.bmcl.2021.127985 Punta Toro virus 1
33766766 10.1016/j.bmcl.2021.127985 Hepatitis B virus 1
33766766 10.1016/j.bmcl.2021.127985 Junin virus 1
33766766 10.1016/j.bmcl.2021.127985 Enterovirus A71 1
33766766 10.1016/j.bmcl.2021.127985 Influenza A virus 1
33766766 10.1016/j.bmcl.2021.127985 Human adenovirus 5 1
33766766 10.1016/j.bmcl.2021.127985 Yellow fever virus 1
33766766 10.1016/j.bmcl.2021.127985 West Nile virus 1
33766766 10.1016/j.bmcl.2021.127985 Venezuelan equine encephalitis virus 1
33766766 10.1016/j.bmcl.2021.127985 Tacaribe virus 1
33766766 10.1016/j.bmcl.2021.127985 Rift Valley fever virus 1
33766766 10.1016/j.bmcl.2021.127985 Zaire ebolavirus 1
33766766 10.1016/j.bmcl.2021.127985 Japanese encephalitis virus 1
33766766 10.1016/j.bmcl.2021.127985 dengue virus type 2 1
33766766 10.1016/j.bmcl.2021.127985 Chikungunya virus 1
33766766 10.1016/j.bmcl.2021.127985 Unchecked 1
33766766 10.1016/j.bmcl.2021.127985 Norovirus 1
33766766 10.1016/j.bmcl.2021.127985 Marburgvirus 1

Data from ChEMBL 36 via Core Engine