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Compound Detail

CHEMBL5193354

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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2c3ccccc3cc3ccccc23)[C@H]1NC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5193354
Phase Preclinical
Structure Type MOL
InChI Key OGHBLOPMWJOCKL-UPRLRBBYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

474.6
MW (Da)
4.94
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.38
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H34N2O4
MW 474.60
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness 0.45

Activity Summary

IC50 6 meas. best 8.0
EC50 3 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.0 6.7175 10.0 4
Neuraminidase
CHEMBL2051
 IC50 7.72 7.72 19.2 1
Influenza A virus
CHEMBL613740
 EC50 6.77 5.5167 170.0 3
Neuraminidase
CHEMBL1667685
 IC50 4.67 4.67 21300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 10.0 nM 8.0 Inhibition of Influenza A virus A/Goose/Jiangsu/1306/2014 (H5N8) neuraminidase u... 34735766
Unchecked IC50 = 10.5 nM 7.98 Inhibition of Influenza A virus A/Goose/Guangdong/SH7/2013 (H5N1) neuraminidase ... 34735766
Neuraminidase IC50 = 19.2 nM 7.72 Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using 2(4-methy... 34735766
Influenza A virus EC50 = 170.0 nM 6.77 Antiviral activity against Influenza A virus A/PR/8/34 (H1N1) infected in dog MD... 34735766
Unchecked IC50 = 448.0 nM 6.35 Inhibition of Influenza A virus A/Babol/36/2005 (H3N2) neuraminidase using using... 34735766
Influenza A virus EC50 = 8600.0 nM 5.07 Antiviral activity against Influenza A virus A/Goose/Guangdong/SH7/2013 (H5N1) i... 34735766
Influenza A virus EC50 = 19720.0 nM 4.71 Antiviral activity against Influenza A virus A/Wisconsin/67/05 (H3N2) infected i... 34735766
Neuraminidase IC50 = 21300.0 nM 4.67 Inhibition of Influenza A virus A/Anhui/1/2005 (H5N1) Neuraminidase H274Y mutant... 34735766
Unchecked IC50 = 29200.0 nM 4.54 Inhibition of Influenza A virus (A/California/07/2009 (H1N1)) neuraminidase H275... 34735766

Literature References

PubMed DOI Target Context # Activities
34735766 10.1021/acs.jmedchem.1c01366 Unchecked 6
34735766 10.1021/acs.jmedchem.1c01366 Influenza A virus 4
34735766 10.1021/acs.jmedchem.1c01366 Neuraminidase 3
34735766 10.1021/acs.jmedchem.1c01366 ADMET 2
34735766 10.1021/acs.jmedchem.1c01366 MDCK 1

Data from ChEMBL 36 via Core Engine