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Compound Detail

CHEMBL3342478

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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3)cc2)[C@H]1NC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3342478
Phase Preclinical
Structure Type MOL
InChI Key BXGDHYRLQOHUCE-JIMJEQGWSA-N
8
Targets
25
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

450.6
MW (Da)
4.31
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.50
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 C27H34N2O4
MW 450.58
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness 0.40

Activity Summary

IC50 25 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL1667684
 IC50 8.72 8.72 1.9 1
Unchecked
CHEMBL612545
 IC50 8.72 6.81 1.9 11
Neuraminidase
CHEMBL2051
 IC50 8.47 7.4 3.4 3
Neuraminidase
CHEMBL3559643
 IC50 8.42 7.61 3.8 3
Neuraminidase
CHEMBL1667685
 IC50 5.94 5.2067 1150.0 3
Neuraminidase
CHEMBL6135
 IC50 5.92 5.82 1200.0 2
Neuraminidase
CHEMBL6015
 IC50 5.7 5.7 1980.0 1
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 5.53 5.53 2970.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.9 nM 8.72 Inhibition of Influenza A virus H5N1-1220 Neuraminidase 34735766
Neuraminidase IC50 = 1.9 nM 8.72 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 = 3.8 nM 8.42 Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase 25255388
Neuraminidase IC50 = 6.7 nM 8.17 Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase 25255388
Unchecked IC50 = 15.3 nM 7.82 Inhibition of Influenza A virus A/Goose/Guangdong/SH7/2013 (H5N1) neuraminidase ... 34735766
Unchecked IC50 = 28.33 nM 7.55 Inhibition of Influenza A virus A/Goose/Guangdong/SH7/2013 (H5N1) neuraminidase ... 35939763
Neuraminidase IC50 = 28.59 nM 7.54 Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using 2(4-methy... 34735766
Unchecked IC50 = 41.4 nM 7.38 Inhibition of Influenza A virus A/Goose/Jiangsu/1306/2014 (H5N8) neuraminidase u... 34735766
Unchecked IC50 = 49.66 nM 7.3 Inhibition of Influenza A virus A/Goose/Jiangsu/1306/2014 (H5N8) neuraminidase u... 35939763
Unchecked IC50 = 310.0 nM 6.51 Inhibition of Influenza A virus A/Goose/Guangdong/SH7/2013 (H5N1) neuraminidase ... 36931117
Unchecked IC50 = 400.0 nM 6.4 Inhibition of Influenza A virus A/Goose/Jiangsu/1306/2014 (H5N8) neuraminidase u... 36931117
Neuraminidase IC50 = 580.0 nM 6.24 Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase 25255388
Unchecked IC50 = 580.0 nM 6.24 Inhibition of Influenza A virus H9N2-S2 Neuraminidase 34735766
Neuraminidase IC50 = 650.0 nM 6.19 Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) neuraminidase using 2... 36931117
Unchecked IC50 = 1121.0 nM 5.95 Inhibition of Influenza A virus A/Aichi/2/1968 (H3N2) neuraminidase using MUNANA... 35939763
Neuraminidase IC50 = 1150.0 nM 5.94 Inhibition of Influenza A virus H5N1 Neuraminidase H274Y mutant 34735766
Neuraminidase IC50 = 1200.0 nM 5.92 Inhibition of Influenza A virus A/chicken/china/415/2013(H9N2) Neuraminidase N2 25255388
Neuraminidase IC50 = 1910.0 nM 5.72 Inhibition of Influenza A virus H5N1 Neuraminidase H274Y mutant 25255388
Neuraminidase IC50 = 1980.0 nM 5.7 Inhibition of Influenza A virus A/Babo1/36/2005 (H3N2) neuraminidase using 2(4-m... 36931117

Literature References

PubMed DOI Target Context # Activities
25255388 10.1021/jm500892k Neuraminidase 7
34735766 10.1021/acs.jmedchem.1c01366 Unchecked 5
35939763 10.1021/acs.jmedchem.1c01970 Unchecked 4
36931117 10.1016/j.ejmech.2023.115275 Neuraminidase 4
34735766 10.1021/acs.jmedchem.1c01366 Neuraminidase 2
36931117 10.1016/j.ejmech.2023.115275 Unchecked 2
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