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Compound Detail

CHEMBL225766

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OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(C(F)(F)F)c4)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL225766
Phase Preclinical
Structure Type MOL
InChI Key SDQKDCSBWUSBDO-LSCFUAHRSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

425.4
MW (Da)
1.07
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18F3N5O4
MW 425.37
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.05

Activity Summary

EC50 5 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enterovirus A71
CHEMBL612436
 EC50 7.44 7.2375 36.0 4
West Nile virus
CHEMBL613730
 EC50 5.1 5.1 8000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enterovirus A71 EC50 = 36.0 nM 7.44 Antiviral activity against human Enterovirus 71 BrCr infected in human RD cells ... 36455356
Enterovirus A71 EC50 = 68.0 nM 7.17 Antiviral activity against Enterovirus 71 33031923
Enterovirus A71 EC50 = 68.0 nM 7.17 Antiviral activity against human enterovirus 71 BrCr infected in human RD cells ... 36455356
Enterovirus A71 EC50 = 68.0 nM 7.17 Antiviral activity against human EV71 BrCr infected human RD cells assessed as r... 38128296
West Nile virus EC50 = 8000.0 nM 5.1 Antiviral activity against WNV infected in African green monkey Vero cells asses... 38128296

Literature References

PubMed DOI Target Context # Activities
36455356 10.1016/j.ejmech.2022.114942 Enterovirus A71 2
17418578 10.1016/j.bmc.2007.03.038 ADMET 1
38128296 10.1016/j.bmc.2023.117552 RD 1
38128296 10.1016/j.bmc.2023.117552 Tick-borne encephalitis virus 1
36455356 10.1016/j.ejmech.2022.114942 METTL3/METTL14 1
36455356 10.1016/j.ejmech.2022.114942 Vero C1008 1
36455356 10.1016/j.ejmech.2022.114942 Zika virus 1
36455356 10.1016/j.ejmech.2022.114942 SARS-CoV-2 1
36455356 10.1016/j.ejmech.2022.114942 ADMET 1
36455356 10.1016/j.ejmech.2022.114942 RD 1
33031923 10.1016/j.bmcl.2020.127599 Enterovirus A71 1
17418578 10.1016/j.bmc.2007.03.038 Amaranthus 1
17418578 10.1016/j.bmc.2007.03.038 B16 1
17418578 10.1016/j.bmc.2007.03.038 G-361 1
17418578 10.1016/j.bmc.2007.03.038 HL-60 1
17418578 10.1016/j.bmc.2007.03.038 CCRF-CEM 1
17418578 10.1016/j.bmc.2007.03.038 NON-PROTEIN TARGET 1
17418578 10.1016/j.bmc.2007.03.038 K562 1
17418578 10.1016/j.bmc.2007.03.038 HOS 1
17418578 10.1016/j.bmc.2007.03.038 Nicotiana tabacum 1

Data from ChEMBL 36 via Core Engine