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Compound Detail

CHEMBL5172128

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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc3oc4ccccc4c3c2)[C@H]1NC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5172128
Phase Preclinical
Structure Type MOL
InChI Key RMPXRVZCUSNSAW-HDYLNDSGSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

464.6
MW (Da)
4.54
ALogP
5
HBA
3
HBD
100.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H32N2O5
MW 464.56
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 0.45

Activity Summary

IC50 5 meas. best 9.06
EC50 4 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.06 7.4033 0.9 3
Neuraminidase
CHEMBL2051
 IC50 8.43 8.43 3.7 1
Influenza A virus
CHEMBL613740
 EC50 7.4 5.995 40.0 4
Neuraminidase
CHEMBL1667685
 IC50 4.58 4.58 26500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.87 nM 9.06 Inhibition of Influenza A virus A/Goose/Guangdong/SH7/2013 (H5N1) neuraminidase ... 34735766
Neuraminidase IC50 = 3.72 nM 8.43 Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using 2(4-methy... 34735766
Unchecked IC50 = 5.81 nM 8.24 Inhibition of Influenza A virus A/Goose/Jiangsu/1306/2014 (H5N8) neuraminidase u... 34735766
Influenza A virus EC50 = 40.0 nM 7.4 Antiviral activity against Influenza A virus A/PR/8/34 (H1N1) infected in dog MD... 34735766
Influenza A virus EC50 = 630.0 nM 6.2 Antiviral activity against Influenza A virus A/Goose/Guangdong/SH7/2013 (H5N1) i... 34735766
Influenza A virus EC50 = 3000.0 nM 5.52 Antiviral activity against Influenza A virus A/Goose/Jiangsu/1306/2014 (H5N8) in... 34735766
Unchecked IC50 = 12300.0 nM 4.91 Inhibition of Influenza A virus (A/California/07/2009 (H1N1)) neuraminidase H275... 34735766
Influenza A virus EC50 = 13750.0 nM 4.86 Antiviral activity against Influenza A virus A/Wisconsin/67/05 (H3N2) infected i... 34735766
Neuraminidase IC50 = 26500.0 nM 4.58 Inhibition of Influenza A virus A/Anhui/1/2005 (H5N1) Neuraminidase H274Y mutant... 34735766

Literature References

PubMed DOI Target Context # Activities
34735766 10.1021/acs.jmedchem.1c01366 Unchecked 8
34735766 10.1021/acs.jmedchem.1c01366 Influenza A virus 5
34735766 10.1021/acs.jmedchem.1c01366 Neuraminidase 4
34735766 10.1021/acs.jmedchem.1c01366 ADMET 2
34735766 10.1021/acs.jmedchem.1c01366 MDCK 1

Data from ChEMBL 36 via Core Engine