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Compound Detail

CHEMBL2312736

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

Basic Information

ChEMBL ID CHEMBL2312736
Phase Preclinical
Structure Type MOL
InChI Key NXSSDHAJPPWSRB-OFLNYADTSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

329.1
MW (Da)
-0.20
ALogP
7
HBA
4
HBD
117.4
PSA (Ų)
0.58
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 C11H13BrN4O3
MW 329.15
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.72

Activity Summary

EC50 7 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis B virus
CHEMBL613497
 EC50 7.66 7.66 22.0 1
Human alphaherpesvirus 3
CHEMBL613132
 EC50 6.96 6.96 110.0 1
Mammalian orthoreovirus 1
CHEMBL612927
 EC50 5.8 5.8 1600.0 1
Cytomegalovirus
CHEMBL613134
 EC50 5.77 5.77 1700.0 1
Human respirovirus 3
CHEMBL613126
 EC50 5.1 5.1 8000.0 1
Vaccinia virus
CHEMBL613493
 EC50 4.62 4.62 24000.0 1
Influenza B virus
CHEMBL613129
 EC50 4.57 4.57 27000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis B virus EC50 = 22.0 nM 7.66 Antiviral activity against Hepatitis B virus infected in human HepG 2.215 cells ... 23176752
Human alphaherpesvirus 3 EC50 = 110.0 nM 6.96 Antiviral activity against Varicella-zoster virus infected in human HFF cells as... 23176752
Mammalian orthoreovirus 1 EC50 = 1600.0 nM 5.8 Antiviral activity against Reovirus 1 infected in african green monkey Vero cell... 23176752
Cytomegalovirus EC50 = 1700.0 nM 5.77 Antiviral activity against human cytomegalovirus infected in human HFF cells ass... 23176752
Human respirovirus 3 EC50 = 8000.0 nM 5.1 Antiviral activity against Human parainfluenzae virus 3 infected in african gree... 23176752
Vaccinia virus EC50 = 24000.0 nM 4.62 Antiviral activity against Vaccinia virus infected in human HEL cells assessed a... 23176752
Influenza B virus EC50 = 27000.0 nM 4.57 Antiviral activity against influenza B virus infected in MDCK cells assessed as ... 23176752

Literature References

PubMed DOI Target Context # Activities
23176752 10.1016/j.bmc.2012.09.051 Unchecked 4
23176752 10.1016/j.bmc.2012.09.051 Influenza A virus 3
23176752 10.1016/j.bmc.2012.09.051 Respiratory syncytial virus 1
23176752 10.1016/j.bmc.2012.09.051 Punta Toro virus 1
23176752 10.1016/j.bmc.2012.09.051 Rift Valley fever virus 1
23176752 10.1016/j.bmc.2012.09.051 Tacaribe virus 1
23176752 10.1016/j.bmc.2012.09.051 Dengue virus 1
23176752 10.1016/j.bmc.2012.09.051 West Nile virus 1
23176752 10.1016/j.bmc.2012.09.051 Yellow fever virus 1
23176752 10.1016/j.bmc.2012.09.051 Cowpox virus 1
23176752 10.1016/j.bmc.2012.09.051 Enterovirus 1
23176752 10.1016/j.bmc.2012.09.051 unidentified adenovirus 1
23176752 10.1016/j.bmc.2012.09.051 Human immunodeficiency virus 2 1
23176752 10.1016/j.bmc.2012.09.051 Human gammaherpesvirus 4 1
23176752 10.1016/j.bmc.2012.09.051 Coxsackievirus B4 1
23176752 10.1016/j.bmc.2012.09.051 Sindbis virus 1
23176752 10.1016/j.bmc.2012.09.051 Human alphaherpesvirus 1 1
23176752 10.1016/j.bmc.2012.09.051 Human alphaherpesvirus 2 1
23176752 10.1016/j.bmc.2012.09.051 Feline coronavirus 1
23176752 10.1016/j.bmc.2012.09.051 Haemophilus parainfluenzae 1

Data from ChEMBL 36 via Core Engine