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Compound Detail

CHEMBL2059156

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

Basic Information

ChEMBL ID CHEMBL2059156
Phase Preclinical
Structure Type MOL
InChI Key WCQHGFZOJHBINT-OFBQIVOGSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

343.2
MW (Da)
0.05
ALogP
7
HBA
4
HBD
117.4
PSA (Ų)
0.61
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 C12H15BrN4O3
MW 343.18
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.93

Activity Summary

EC50 9 meas. best 6.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Influenza B virus
CHEMBL613129
 EC50 6.08 6.08 840.0 1
Influenza A virus
CHEMBL613740
 EC50 5.94 5.94 1140.0 1
Cytomegalovirus
CHEMBL613134
 EC50 5.46 5.46 3500.0 1
Tacaribe virus
CHEMBL613131
 EC50 5.0 5.0 9900.0 1
Measles morbillivirus
CHEMBL613738
 EC50 4.8 4.8 16000.0 1
Yellow fever virus
CHEMBL613731
 EC50 4.72 4.72 19000.0 1
Rift Valley fever virus
CHEMBL613130
 EC50 4.23 4.23 58300.0 1
Dengue virus
CHEMBL613757
 EC50 4.03 4.03 93000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Influenza B virus EC50 = 840.0 nM 6.08 Antiviral activity against Influenza B virus infected in MDCK cells assessed as ... 22795626
Influenza A virus EC50 = 1140.0 nM 5.94 Antiviral activity against Influenza A virus H5N1 infected in MDCK cells assesse... 22795626
Cytomegalovirus EC50 = 3500.0 nM 5.46 Antiviral activity against Cytomegalovirus infected in HEL assessed as reduction... 22795626
Tacaribe virus EC50 = 9900.0 nM 5.0 Antiviral activity against Tacaribe virus infected in african green monkey Vero ... 22795626
Measles morbillivirus EC50 = 16000.0 nM 4.8 Antiviral activity against Measles virus infected in african green monkey Vero c... 22795626
Yellow fever virus EC50 = 19000.0 nM 4.72 Antiviral activity against Yellow fever virus infected in african green monkey V... 22795626
Rift Valley fever virus EC50 = 58300.0 nM 4.23 Antiviral activity against Rift Valley fever virus infected in african green mon... 22795626
Dengue virus EC50 = 93000.0 nM 4.03 Antiviral activity against Dengue virus infected in african green monkey Vero ce... 22795626

Literature References

PubMed DOI Target Context # Activities
22795626 10.1016/j.bmcl.2012.06.075 Unchecked 10
22795626 10.1016/j.bmcl.2012.06.075 Influenza A virus 3
22795626 10.1016/j.bmcl.2012.06.075 Vero 2
22795626 10.1016/j.bmcl.2012.06.075 NON-PROTEIN TARGET 1
22795626 10.1016/j.bmcl.2012.06.075 HEL 1
22795626 10.1016/j.bmcl.2012.06.075 SARS-CoV 1
22795626 10.1016/j.bmcl.2012.06.075 Respiratory syncytial virus 1
22795626 10.1016/j.bmcl.2012.06.075 Hepatitis C virus 1
22795626 10.1016/j.bmcl.2012.06.075 Cytomegalovirus 1
22795626 10.1016/j.bmcl.2012.06.075 Measles morbillivirus 1
22795626 10.1016/j.bmcl.2012.06.075 Yellow fever virus 1
22795626 10.1016/j.bmcl.2012.06.075 Venezuelan equine encephalitis virus 1
22795626 10.1016/j.bmcl.2012.06.075 West Nile virus 1
22795626 10.1016/j.bmcl.2012.06.075 HeLa 1
22795626 10.1016/j.bmcl.2012.06.075 Vaccinia virus 1
22795626 10.1016/j.bmcl.2012.06.075 Dengue virus 1
22795626 10.1016/j.bmcl.2012.06.075 Tacaribe virus 1
22795626 10.1016/j.bmcl.2012.06.075 Rift Valley fever virus 1
22795626 10.1016/j.bmcl.2012.06.075 MDCK 1
22795626 10.1016/j.bmcl.2012.06.075 Influenza B virus 1

Data from ChEMBL 36 via Core Engine