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Compound Detail

CHEMBL4285617

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Nc1cccc2c1ncn2[C@@H]1C(F)=C(CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4285617
Phase Preclinical
Structure Type MOL
InChI Key VYANTCQTFNCCDQ-UPJWGTAASA-N
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

279.3
MW (Da)
0.11
ALogP
6
HBA
4
HBD
104.5
PSA (Ų)
0.58
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 C13H14FN3O3
MW 279.27
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.48

Activity Summary

EC50 2 meas. best 4.7
IC50 1 meas. best 8.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
AdoHcyase_NAD domain-containing protein
CHEMBL4295548
 IC50 8.06 8.06 8.7 1
Influenza A virus
CHEMBL613740
 EC50 4.7 4.7 20200.0 1
Pichinde virus
CHEMBL613742
 EC50 4.24 4.24 57600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
AdoHcyase_NAD domain-containing protein IC50 = 8.69 nM 8.06 Inhibition of SAHase from rabbit erythrocytes using S-adenosyl-L-homocysteine as... 30385162
Influenza A virus EC50 = 20200.0 nM 4.7 Antiviral activity against Influenza A virus (H1N1) infected in MDCK cells 30385162
Pichinde virus EC50 = 57600.0 nM 4.24 Antiviral activity against Pichinde virus infected in African green monkey Vero 30385162

Literature References

PubMed DOI Target Context # Activities
30385162 10.1016/j.bmcl.2018.10.030 Unchecked 4
30385162 10.1016/j.bmcl.2018.10.030 dengue virus type 2 1
30385162 10.1016/j.bmcl.2018.10.030 Japanese encephalitis virus 1
30385162 10.1016/j.bmcl.2018.10.030 Human betaherpesvirus 5 1
30385162 10.1016/j.bmcl.2018.10.030 Norovirus 1
30385162 10.1016/j.bmcl.2018.10.030 Yellow fever virus 1
30385162 10.1016/j.bmcl.2018.10.030 West Nile virus 1
30385162 10.1016/j.bmcl.2018.10.030 Venezuelan equine encephalitis virus 1
30385162 10.1016/j.bmcl.2018.10.030 Tacaribe virus 1
30385162 10.1016/j.bmcl.2018.10.030 Rift Valley fever virus 1
30385162 10.1016/j.bmcl.2018.10.030 Punta Toro virus 1
30385162 10.1016/j.bmcl.2018.10.030 Poliovirus 1 1
30385162 10.1016/j.bmcl.2018.10.030 Ebolavirus 1
30385162 10.1016/j.bmcl.2018.10.030 Chikungunya virus 1
30385162 10.1016/j.bmcl.2018.10.030 AdoHcyase_NAD domain-containing protein 1
30385162 10.1016/j.bmcl.2018.10.030 Pichinde virus 1
30385162 10.1016/j.bmcl.2018.10.030 MDCK 1
30385162 10.1016/j.bmcl.2018.10.030 Influenza A virus 1
30385162 10.1016/j.bmcl.2018.10.030 Vero 76 1
30385162 10.1016/j.bmcl.2018.10.030 Measles morbillivirus 1

Data from ChEMBL 36 via Core Engine