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Compound Detail

CHEMBL4288395

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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccc(SC)cc3)cc2)[C@H]1NC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4288395
Phase Preclinical
Structure Type MOL
InChI Key RRQFVXBYWMIMOQ-OYUWMTPXSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

496.7
MW (Da)
5.03
ALogP
5
HBA
3
HBD
87.7
PSA (Ų)
0.38
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H36N2O4S
MW 496.67
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness 0.17

Activity Summary

IC50 5 meas. best 6.56
EC50 4 meas. best 6.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.56 6.155 275.0 2
Influenza A virus
CHEMBL613740
 EC50 6.29 5.865 510.0 4
Neuraminidase
CHEMBL4295592
 IC50 6.23 6.23 592.6 1
Neuraminidase
CHEMBL4295612
 IC50 5.52 5.52 3045.0 1
Neuraminidase
CHEMBL1667684
 IC50 4.08 4.08 82186.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 275.0 nM 6.56 Inhibition of Influenza A virus A/Chicken/Hebei/LZF/2014(H5N2) neuraminidase N2 ... 30365885
Influenza A virus EC50 = 510.0 nM 6.29 Antiviral activity against Influenza A virus A/Chicken/Hebei/LZF/2014(H5N2) infe... 30365885
Neuraminidase IC50 = 592.6 nM 6.23 Inhibition of Influenza A virus A/goose/Jiangsu/1306/2014(H5N8) neuraminidase N8... 30365885
Influenza A virus EC50 = 640.0 nM 6.19 Antiviral activity against Influenza A virus A/goose/Jiangsu/1306/2014(H5N8) inf... 30365885
Unchecked IC50 = 1795.33 nM 5.75 Inhibition of Influenza A virus A/goose/Guangdong/SH7/2013(H5N1) neuraminidase N... 30365885
Influenza A virus EC50 = 2570.0 nM 5.59 Antiviral activity against Influenza A virus A/duck/Guangdong/674/2014(H5N6) inf... 30365885
Neuraminidase IC50 = 3045.0 nM 5.52 Inhibition of Influenza A virus A/duck/Guangdong/674/2014(H5N6) neuraminidase N6... 30365885
Influenza A virus EC50 = 4100.0 nM 5.39 Antiviral activity against Influenza A virus A/goose/Guangdong/SH7/2013(H5N1) in... 30365885
Neuraminidase IC50 = 82186.67 nM 4.08 Inhibition of Influenza A virus A/Anhui/1/2005(H5N1) neuraminidase N1 H274Y muta... 30365885

Literature References

PubMed DOI Target Context # Activities
30365885 10.1021/acs.jmedchem.8b01065 Influenza A virus 4
30365885 10.1021/acs.jmedchem.8b01065 Neuraminidase 3
30365885 10.1021/acs.jmedchem.8b01065 Unchecked 2
30365885 10.1021/acs.jmedchem.8b01065 Fibroblast 1

Data from ChEMBL 36 via Core Engine