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Compound Detail

CHEMBL5279888

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Nc1ncc(F)c2c1ncn2C1=C[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5279888
Phase Preclinical
Structure Type MOL
InChI Key HXHGKLKNRIFTIR-ORCOQGSOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

280.3
MW (Da)
-0.66
ALogP
7
HBA
4
HBD
117.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H13FN4O3
MW 280.26
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.46

Activity Summary

EC50 2 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Norovirus
CHEMBL4296584
 EC50 6.19 6.19 640.0 1
Hepatitis B virus
CHEMBL613497
 EC50 5.89 5.89 1280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Norovirus EC50 = 640.0 nM 6.19 Antiviral activity against Norovirus Genogroup 1 infected in human HG23 cells 36898483
Hepatitis B virus EC50 = 1280.0 nM 5.89 Antiviral activity against HBV ayw1 infected in human HepG2.2.15 cells 36898483

Literature References

PubMed DOI Target Context # Activities
36898483 10.1016/j.bmcl.2023.129219 ADMET 5
36898483 10.1016/j.bmcl.2023.129219 Vero 2
36898483 10.1016/j.bmcl.2023.129219 Marburgvirus 1
36898483 10.1016/j.bmcl.2023.129219 Poliovirus 1 1
36898483 10.1016/j.bmcl.2023.129219 Enterovirus A71 1
36898483 10.1016/j.bmcl.2023.129219 Yellow fever virus 1
36898483 10.1016/j.bmcl.2023.129219 West Nile virus 1
36898483 10.1016/j.bmcl.2023.129219 Venezuelan equine encephalitis virus 1
36898483 10.1016/j.bmcl.2023.129219 Human betaherpesvirus 5 1
36898483 10.1016/j.bmcl.2023.129219 Japanese encephalitis virus 1
36898483 10.1016/j.bmcl.2023.129219 dengue virus type 2 1
36898483 10.1016/j.bmcl.2023.129219 Chikungunya virus 1
36898483 10.1016/j.bmcl.2023.129219 Punta Toro virus 1
36898483 10.1016/j.bmcl.2023.129219 Zaire ebolavirus 1
36898483 10.1016/j.bmcl.2023.129219 Unchecked 1
36898483 10.1016/j.bmcl.2023.129219 Norovirus 1
36898483 10.1016/j.bmcl.2023.129219 MDCK 1
36898483 10.1016/j.bmcl.2023.129219 Influenza A virus 1
36898483 10.1016/j.bmcl.2023.129219 HepG2 2.2.15 1
36898483 10.1016/j.bmcl.2023.129219 Hepatitis B virus 1

Data from ChEMBL 36 via Core Engine