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Compound Detail

CHEMBL5093840

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CC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCOCCOCCOCc2cn(CCCCCCO[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6CC[C@H]([C@H](C)CCCC(C)C)[C@@]6(C)CC[C@@H]54)C3)nn2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5093840
Phase Preclinical
Structure Type MOL
InChI Key YPXPITUTUZGUDQ-OUGMVPBZSA-N
2
Targets
11
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

1057.4
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C55H92N8O12
MW 1057.38

Activity Summary

EC50 6 meas. best 6.24
IC50 5 meas. best 6.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.93 6.724 117.2 5
Influenza A virus
CHEMBL613740
 EC50 6.24 5.9767 581.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 117.2 nM 6.93 Inhibition of Influenza A virus (A/Moscow/10/99(H3N2)) neuraminidase N2 using MU... 34797984
Unchecked IC50 = 126.1 nM 6.9 Inhibition of Influenza A virus (A/Puerto Rico/8/34(H1N1)) neuraminidase N1 usin... 34797984
Unchecked IC50 = 127.1 nM 6.9 Inhibition of Influenza A virus (A/California/07/2009 (H1N1)) neuraminidase N1 H... 34797984
Unchecked IC50 = 166.0 nM 6.78 Inhibition of Influenza A virus (A/duck/Alberta/60/1976 (H12N5)) neuraminidase N... 34797984
Influenza A virus EC50 = 581.0 nM 6.24 Antiviral activity against Influenza A virus (A/Puerto Rico/8/1934(H1N1)) infect... 34797984
Influenza A virus EC50 = 636.0 nM 6.2 Antiviral activity against Influenza A virus (A/Moscow/10/99 (H3N2)) infected in... 34797984
Influenza A virus EC50 = 653.4 nM 6.18 Antiviral activity against Influenza A virus (A/California/07/2009 (H1NI)) harbo... 34797984
Influenza A virus EC50 = 677.8 nM 6.17 Antiviral activity against Influenza A virus (Avian A/Vietnam/1194/2004 (H5N1)) ... 34797984
Unchecked IC50 = 773.3 nM 6.11 Inhibition of Influenza A virus (A/Moscow/10/99 (H3N2)) neuraminidase N2 E119V v... 34797984
Influenza A virus EC50 = 1762.3 nM 5.75 Antiviral activity against Influenza A virus (A/Puerto Rico/8/34(H1N1)) infected... 34797984
Influenza A virus EC50 = 4807.5 nM 5.32 Antiviral activity against Influenza A virus (A/Moscow/10/99 (H3N2)) harboring N... 34797984

Literature References

PubMed DOI Target Context # Activities
34797984 10.1021/acs.jmedchem.1c01531 Influenza A virus 7
34797984 10.1021/acs.jmedchem.1c01531 Unchecked 5

Data from ChEMBL 36 via Core Engine