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Compound Detail

CHEMBL3342485

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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccs3)cc2)[C@H]1NC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3342485
Phase Preclinical
Structure Type MOL
InChI Key YDCPBCKJEDRRRN-WMTXJRDZSA-N
8
Targets
26
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

456.6
MW (Da)
4.37
ALogP
5
HBA
3
HBD
87.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32N2O4S
MW 456.61
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.02

Activity Summary

IC50 22 meas. best 8.68
EC50 4 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL1667684
 IC50 8.68 8.68 2.1 1
Neuraminidase
CHEMBL2051
 IC50 8.47 8.055 3.4 2
Neuraminidase
CHEMBL3559643
 IC50 8.37 7.6333 4.3 3
Neuraminidase
CHEMBL6135
 IC50 8.01 6.52 9.8 10
Unchecked
CHEMBL612545
 IC50 7.55 6.5725 28.3 4
Neuraminidase
CHEMBL1667686
 IC50 6.8 6.8 160.0 1
Influenza A virus
CHEMBL613740
 EC50 6.47 5.8025 340.0 4
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 2.1 nM 8.68 Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1 25255388
Neuraminidase IC50 = 3.36 nM 8.47 Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as... 35939763
Neuraminidase IC50 = 4.3 nM 8.37 Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase 25255388
Neuraminidase IC50 = 9.79 nM 8.01 Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) neuraminidase... 29965752
Neuraminidase IC50 = 14.0 nM 7.85 Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase 25255388
Neuraminidase IC50 = 17.87 nM 7.75 Inhibition of Influenza A virus (A/goose/Jiangsu/1306/2014(H5N8)) neuraminidase ... 29965752
Neuraminidase IC50 = 21.27 nM 7.67 Inhibition of Influenza A virus (A/California/04/2009(H1N1)) neuraminidase activ... 29965752
Neuraminidase IC50 = 22.63 nM 7.64 Inhibition of Influenza A virus (A/PuertoRico/8/1934(H1N1)) neuraminidase activi... 29965752
Unchecked IC50 = 28.33 nM 7.55 Inhibition of Influenza A virus A/Goose/Guangdong/SH7/2013 (H5N1) neuraminidase ... 35939763
Unchecked IC50 = 49.66 nM 7.3 Inhibition of Influenza A virus A/Goose/Jiangsu/1306/2014 (H5N8) neuraminidase u... 35939763
Neuraminidase IC50 = 160.0 nM 6.8 Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutan... 29965752
Neuraminidase IC50 = 163.57 nM 6.79 Inhibition of Influenza A virus (A/chicken/china/415/2013(H9N2)) neuraminidase a... 29965752
Neuraminidase IC50 = 210.0 nM 6.68 Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase 25255388
Influenza A virus EC50 = 340.0 nM 6.47 Antiviral activity against Influenza A virus A/goose/Guangdong/SH7/2013(H5N1) in... 29965752
Neuraminidase IC50 = 353.5 nM 6.45 Inhibition of Influenza A virus (A/Babol/36/2005(H3N2)) neuraminidase activity u... 29965752
Neuraminidase IC50 = 389.1 nM 6.41 Inhibition of Influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) neuraminidase a... 29965752
Influenza A virus EC50 = 850.0 nM 6.07 Antiviral activity against Influenza A virus A/goose/Jiangsu/1306/2014(H5N8) inf... 29965752
Unchecked IC50 = 1121.0 nM 5.95 Inhibition of Influenza A virus A/Aichi/2/1968 (H3N2) neuraminidase using MUNANA... 35939763
Neuraminidase IC50 = 1463.33 nM 5.83 Inhibition of Influenza A virus (A/Anhui/1/2013(H7N9)) neuraminidase activity us... 29965752
Neuraminidase IC50 = 2100.0 nM 5.68 Inhibition of Influenza A virus H5N1 Neuraminidase H274Y mutant 25255388

Literature References

PubMed DOI Target Context # Activities
29965752 10.1021/acs.jmedchem.8b00929 Neuraminidase 10
25255388 10.1021/jm500892k Neuraminidase 7
29965752 10.1021/acs.jmedchem.8b00929 Influenza A virus 4
35939763 10.1021/acs.jmedchem.1c01970 Unchecked 4
29965752 10.1021/acs.jmedchem.8b00929 Fibroblast 1
35939763 10.1021/acs.jmedchem.1c01970 Neuraminidase 1
35939763 10.1021/acs.jmedchem.1c01970 Human immunodeficiency virus type 1 integrase 1

Data from ChEMBL 36 via Core Engine