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Compound Detail

CHEMBL374528

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Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)c(=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL374528
Phase Preclinical
Structure Type MOL
InChI Key NVZFZMCNALTPBY-XVFCMESISA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

245.2
MW (Da)
-1.59
ALogP
7
HBA
3
HBD
110.6
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 C9H12FN3O4
MW 245.21
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 1.18

Activity Summary

EC50 6 meas. best 6.16
IC50 3 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 IC50 6.24 5.985 580.0 2
Measles morbillivirus
CHEMBL613738
 EC50 6.16 5.846 700.0 5
Unchecked
CHEMBL612545
 IC50 5.75 5.75 1800.0 1
Hepatitis C virus
CHEMBL379
 EC50 5.28 5.28 5210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus IC50 = 580.0 nM 6.24 Antiviral activity against HCV 1b replicon in human 2209-23 cells 17317178
Measles morbillivirus EC50 = 700.0 nM 6.16 Antiviral activity against MeV CC strain infected in African green monkey Vero 7... 37120998
Measles morbillivirus EC50 = 950.0 nM 6.02 Antiviral activity against MeV CC strain infected in African green monkey Vero 7... 37120998
Measles morbillivirus EC50 = 1100.0 nM 5.96 Antiviral activity against Measles virus infected in African green monkey Vero c... 33766766
Unchecked IC50 = 1800.0 nM 5.75 Inhibition of RSV A2 RNA-dependent RNA polymerase expressed in human Hep2 cells ... 25978965
Hepatitis C virus IC50 = 1850.0 nM 5.73 Inhibition of HCV 1b NS5b polymerase 23639543
Measles morbillivirus EC50 = 2280.0 nM 5.64 Antiviral activity against Measles virus CC infected in African green monkey Ver... 36898483
Measles morbillivirus EC50 = 3590.0 nM 5.45 Antiviral activity against Measles virus CC infected in African green monkey Ver... 36898483
Hepatitis C virus EC50 = 5210.0 nM 5.28 Antiviral activity against HCV 1a infected in human HB-1 cells assessed as inhib... 20580554

Literature References

PubMed DOI Target Context # Activities
17999967 10.1128/aac.01184-07 Cytidine deaminase 3
17101674 10.1128/aac.00400-06 Deoxycytidine kinase 3
37120998 10.1016/j.ejmech.2023.115379 ADMET 2
17317178 10.1016/j.bmcl.2007.02.004 ADMET 2
37120998 10.1016/j.ejmech.2023.115379 Measles morbillivirus 2
37120998 10.1016/j.ejmech.2023.115379 Vero 76 2
36898483 10.1016/j.bmcl.2023.129219 ADMET 2
36898483 10.1016/j.bmcl.2023.129219 Vero 76 2
36898483 10.1016/j.bmcl.2023.129219 Measles morbillivirus 2
25978965 10.1016/j.bmcl.2015.04.073 DNA polymerase subunit gamma-1/gamma-2 1
33766766 10.1016/j.bmcl.2021.127985 ADMET 1
33766766 10.1016/j.bmcl.2021.127985 Measles morbillivirus 1
25978965 10.1016/j.bmcl.2015.04.073 MT4 1
25978965 10.1016/j.bmcl.2015.04.073 DNA-directed RNA polymerase, mitochondrial 1
25978965 10.1016/j.bmcl.2015.04.073 NON-PROTEIN TARGET 1
25978965 10.1016/j.bmcl.2015.04.073 Unchecked 1
23639543 10.1016/j.bmcl.2013.03.095 Hepatitis C virus 1
20580554 10.1016/j.bmcl.2010.06.025 ADMET 1
20580554 10.1016/j.bmcl.2010.06.025 Hepatitis C virus 1
17317178 10.1016/j.bmcl.2007.02.004 Hepatitis C virus 1

Data from ChEMBL 36 via Core Engine