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Compound Detail

CHEMBL4161935

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

Basic Information

ChEMBL ID CHEMBL4161935
Phase Preclinical
Structure Type MOL
InChI Key UZBXSWYPESBGCC-RBZQAINGSA-N
5
Targets
18
Activities
2
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

445.6
MW (Da)
3.48
ALogP
5
HBA
3
HBD
90.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H39N3O4
MW 445.60
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness 0.12

Activity Summary

IC50 12 meas. best 9.46
EC50 6 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL6135
 IC50 9.46 8.5133 0.3 9
Neuraminidase
CHEMBL2051
 IC50 8.94 8.94 1.2 1
Influenza A virus
CHEMBL613740
 EC50 7.92 6.6933 12.0 6
Neuraminidase
CHEMBL3377
 IC50 7.05 7.05 89.3 1
Neuraminidase
CHEMBL1667686
 IC50 6.41 6.41 387.1 1

Pharmacokinetic Data

Parameter Value Units Species
CL 8.6 mL.min-1.kg-1 Homo sapiens
T1/2 2.417 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 0.35 nM 9.46 Inhibition of Influenza A virus (A/chicken/china/415/2013(H9N2)) neuraminidase a... 29965752
Neuraminidase IC50 = 0.49 nM 9.31 Inhibition of Influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) neuraminidase a... 29965752
Neuraminidase IC50 = 0.55 nM 9.26 Inhibition of Influenza A virus (A/California/04/2009(H1N1)) neuraminidase activ... 29965752
Neuraminidase IC50 = 1.05 nM 8.98 Inhibition of Influenza A virus (A/Babol/36/2005(H3N2)) neuraminidase activity u... 29965752
Neuraminidase IC50 = 1.16 nM 8.94 Inhibition of Influenza A virus (A/PuertoRico/8/1934(H1N1)) neuraminidase activi... 29965752
Neuraminidase IC50 = 1.26 nM 8.9 Inhibition of Influenza A virus (A/duck/Guangdong/674/2014(H5N6)) neuraminidase ... 29965752
Neuraminidase IC50 = 1.79 nM 8.75 Inhibition of Influenza A virus (A/Anhui/1/2013(H7N9)) neuraminidase activity us... 29965752
Neuraminidase IC50 = 5.34 nM 8.27 Inhibition of Influenza A virus (A/goose/Jiangsu/1306/2014(H5N8)) neuraminidase ... 29965752
Influenza A virus EC50 = 12.0 nM 7.92 Antiviral activity against Influenza A virus A/Chicken/Hebei/LZF/2014(H5N2) infe... 29965752
Neuraminidase IC50 = 33.72 nM 7.47 Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) neuraminidase... 29965752
Influenza A virus EC50 = 70.0 nM 7.16 Antiviral activity against Influenza A virus (A/Puerto Rico/8/1934(H1N1)) infect... 29965752
Neuraminidase IC50 = 89.28 nM 7.05 Inhibition of Influenza B virus neuraminidase activity using 4-MUNANA as substra... 29965752
Influenza A virus EC50 = 170.0 nM 6.77 Antiviral activity against Influenza A virus A/duck/Guangdong/674/2014(H5N6) inf... 29965752
Neuraminidase IC50 = 387.07 nM 6.41 Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutan... 29965752
Influenza A virus EC50 = 470.0 nM 6.33 Antiviral activity against Influenza A virus A/goose/Guangdong/SH7/2013(H5N1) in... 29965752
Neuraminidase IC50 = 603.83 nM 6.22 Inhibition of Influenza A virus (A/Babol/36/2005(H3N2)) neuraminidase E119V muta... 29965752
Influenza A virus EC50 = 610.0 nM 6.21 Antiviral activity against Influenza A virus A/goose/Jiangsu/1306/2014(H5N8) inf... 29965752
Influenza A virus EC50 = 1700.0 nM 5.77 Antiviral activity against Influenza A virus (A/Wisconsin/67/2005(H3N2)) infecte... 29965752

Literature References

PubMed DOI Target Context # Activities
29965752 10.1021/acs.jmedchem.8b00929 Neuraminidase 25
29965752 10.1021/acs.jmedchem.8b00929 ADMET 11
29965752 10.1021/acs.jmedchem.8b00929 Influenza A virus 7
29965752 10.1021/acs.jmedchem.8b00929 Mus musculus 2
29965752 10.1021/acs.jmedchem.8b00929 Fibroblast 1
29965752 10.1021/acs.jmedchem.8b00929 MDCK 1

Data from ChEMBL 36 via Core Engine