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Compound Detail

CHEMBL3342483

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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3)cc2Cl)[C@H]1NC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3342483
Phase Preclinical
Structure Type MOL
InChI Key LLHTUGRWLRRIHA-JIMJEQGWSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

485.0
MW (Da)
4.96
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.44
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 C27H33ClN2O4
MW 485.02
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.15

Activity Summary

IC50 10 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL1667684
 IC50 7.96 7.96 11.0 1
Unchecked
CHEMBL612545
 IC50 7.72 7.2 19.0 3
Neuraminidase
CHEMBL3559643
 IC50 7.57 7.1333 27.0 3
Neuraminidase
CHEMBL2051
 IC50 6.84 6.84 143.2 1
Neuraminidase
CHEMBL6135
 IC50 6.8 6.25 160.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 11.0 nM 7.96 Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1 25255388
Unchecked IC50 = 19.0 nM 7.72 Inhibition of Influenza A virus A/Goose/Jiangsu/1306/2014 (H5N8) neuraminidase u... 35939763
Neuraminidase IC50 = 27.0 nM 7.57 Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase 25255388
Unchecked IC50 = 41.09 nM 7.39 Inhibition of Influenza A virus A/Goose/Guangdong/SH7/2013 (H5N1) neuraminidase ... 35939763
Neuraminidase IC50 = 44.0 nM 7.36 Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase 25255388
Neuraminidase IC50 = 143.2 nM 6.84 Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as... 35939763
Neuraminidase IC50 = 160.0 nM 6.8 Inhibition of Influenza A virus H5N1 Neuraminidase H274Y mutant 25255388
Unchecked IC50 = 326.15 nM 6.49 Inhibition of Influenza A virus A/Aichi/2/1968 (H3N2) neuraminidase using MUNANA... 35939763
Neuraminidase IC50 = 340.0 nM 6.47 Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase 25255388
Neuraminidase IC50 = 2020.0 nM 5.7 Inhibition of Influenza A virus A/chicken/china/415/2013(H9N2) Neuraminidase N2 25255388

Literature References

PubMed DOI Target Context # Activities
25255388 10.1021/jm500892k Neuraminidase 6
35939763 10.1021/acs.jmedchem.1c01970 Unchecked 3
35939763 10.1021/acs.jmedchem.1c01970 Neuraminidase 1

Data from ChEMBL 36 via Core Engine