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Compound Detail

CHEMBL2059155

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

Basic Information

ChEMBL ID CHEMBL2059155
Phase Preclinical
Structure Type MOL
InChI Key PDMBCGAGDFHPGP-ONOSFVFSSA-N
11
Targets
12
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

341.2
MW (Da)
-0.03
ALogP
7
HBA
4
HBD
117.4
PSA (Ų)
0.57
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 C12H13BrN4O3
MW 341.17
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.89

Activity Summary

EC50 10 meas. best 7.03
IC50 2 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
S-adenosylhomocysteine hydrolase-like protein 1
CHEMBL3751646
 IC50 8.57 8.57 2.7 1
AdoHcyase_NAD domain-containing protein
CHEMBL4295548
 IC50 8.57 8.57 2.7 1
Junin virus
CHEMBL4523072
 EC50 7.03 7.03 94.0 1
Felid alphaherpesvirus 1
CHEMBL612743
 EC50 6.7 6.7 200.0 1
Punta Toro virus
CHEMBL613741
 EC50 6.6 6.6 250.0 1
Vesicular stomatitis virus
CHEMBL613739
 EC50 6.4 6.4 400.0 1
Human respirovirus 3
CHEMBL613126
 EC50 6.3 6.3 500.0 1
Vaccinia virus
CHEMBL613493
 EC50 6.3 6.3 500.0 1
Influenza A virus
CHEMBL613740
 EC50 6.03 5.92 940.0 2
Pichinde virus
CHEMBL613742
 EC50 5.92 5.92 1200.0 1
Dengue virus
CHEMBL613757
 EC50 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
S-adenosylhomocysteine hydrolase-like protein 1 IC50 = 2.7 nM 8.57 Inhibition of S-adenosylhomocysteine hydrolase (unknown origin) 26750250
AdoHcyase_NAD domain-containing protein IC50 = 2.7 nM 8.57 S-Adenosylhomocysteine Hydrolase (SAHase) Inhibition: As a consequence of "D"-Is... -
Junin virus EC50 = 94.0 nM 7.03 Antiviral activity against Junin virus infected in african green monkey Vero cel... 22795626
Felid alphaherpesvirus 1 EC50 = 200.0 nM 6.7 Antiviral activity against Feline herpesvirus infected in cat CRFK cells assesse... 22795626
Punta Toro virus EC50 = 250.0 nM 6.6 Antiviral activity against Punta Toro virus infected in african green monkey Ver... 22795626
Vesicular stomatitis virus EC50 = 400.0 nM 6.4 Antiviral activity against Vesicular stomatitis virus infected in human HeLa cel... 22795626
Vaccinia virus EC50 = 500.0 nM 6.3 Antiviral activity against Vaccinia virus infected in human HeLa cells assessed ... 22795626
Human respirovirus 3 EC50 = 500.0 nM 6.3 Antiviral activity against Parainfluenza-3 virus infected in african green monke... 22795626
Influenza A virus EC50 = 940.0 nM 6.03 Antiviral activity against Influenza A virus H5N1 infected in MDCK cells assesse... 22795626
Pichinde virus EC50 = 1200.0 nM 5.92 Antiviral activity against Pichinde virus infected in african green monkey Vero ... 22795626
Influenza A virus EC50 = 1550.0 nM 5.81 Antiviral activity against Influenza A virus H3N2 infected in MDCK cells assesse... 22795626
Dengue virus EC50 = 2900.0 nM 5.54 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 12
22795626 10.1016/j.bmcl.2012.06.075 Vero 3
22795626 10.1016/j.bmcl.2012.06.075 Influenza A virus 3
26750250 10.1016/j.bmcl.2015.12.061 Ebolavirus 2
22795626 10.1016/j.bmcl.2012.06.075 ADMET 2
22795626 10.1016/j.bmcl.2012.06.075 Vaccinia virus 1
26750250 10.1016/j.bmcl.2015.12.061 S-adenosylhomocysteine hydrolase-like protein 1 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 Felid alphaherpesvirus 1 1
22795626 10.1016/j.bmcl.2012.06.075 Human respirovirus 3 1
22795626 10.1016/j.bmcl.2012.06.075 Human gammaherpesvirus 4 1
22795626 10.1016/j.bmcl.2012.06.075 Vesicular stomatitis virus 1
22795626 10.1016/j.bmcl.2012.06.075 Dengue virus 1
22795626 10.1016/j.bmcl.2012.06.075 Junin virus 1
22795626 10.1016/j.bmcl.2012.06.075 Pichinde virus 1
22795626 10.1016/j.bmcl.2012.06.075 Tacaribe virus 1
22795626 10.1016/j.bmcl.2012.06.075 Punta Toro 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

Data from ChEMBL 36 via Core Engine