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Compound Detail

CHEMBL4288995

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CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](OC(=O)NCCCOC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](C(=O)O)C[C@H]1NC(=N)N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4288995
Phase Preclinical
Structure Type MOL
InChI Key DOIYAGBAFZCYFH-KWKBSNTCSA-N
7
Targets
12
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

591.7
MW (Da)
1.65
ALogP
9
HBA
8
HBD
233.4
PSA (Ų)
0.04
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H41N5O9
MW 591.66
Aromatic Rings 1
Heavy Atoms 42
NP-Likeness 0.58

Activity Summary

IC50 10 meas. best 9.05
EC50 2 meas. best 8.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL1287610
 IC50 9.05 9.015 0.9 2
Influenza A virus
CHEMBL613740
 EC50 8.78 8.295 1.7 2
Neuraminidase
CHEMBL1667684
 IC50 8.4 7.77 4.0 2
Unchecked
CHEMBL612545
 IC50 8.39 8.39 4.1 1
Neuraminidase
CHEMBL6135
 IC50 8.07 8.025 8.6 2
Neuraminidase
CHEMBL6015
 IC50 7.57 7.57 27.2 1
Neuraminidase
CHEMBL1667686
 IC50 6.37 6.3 426.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 0.9 nM 9.05 Inhibition of Influenza A virus (A/WSN/1933(H1N1)) recombinant neuraminidase exp... 29324342
Neuraminidase IC50 = 1.05 nM 8.98 Inhibition of Influenza A virus (A/WSN/1933(H1N1)) neuraminidase pre-incubated f... 29324342
Influenza A virus EC50 = 1.68 nM 8.78 Antiviral activity against Influenza A virus (A/WSN/1933(H1N1)) infected in MDCK... 29324342
Neuraminidase IC50 = 4.0 nM 8.4 Inhibition of Influenza A virus (A/Vietnam/1194/2004 (H5N1)) recombinant neurami... 29324342
Unchecked IC50 = 4.1 nM 8.39 Inhibition of Influenza A virus (A/Shanghai/01/2014(H7N9)) recombinant neuramini... 29324342
Neuraminidase IC50 = 8.6 nM 8.07 Inhibition of Influenza A virus (A/WSN/1933(H1N1)) recombinant neuraminidase H27... 29324342
Neuraminidase IC50 = 10.5 nM 7.98 Inhibition of Influenza A virus (A/WSN/1933(H1N1)) neuraminidase H275Y mutant pr... 29324342
Influenza A virus EC50 = 15.5 nM 7.81 Antiviral activity against Influenza A virus (A/WSN/1933(H1N1)) harboring neuram... 29324342
Neuraminidase IC50 = 27.2 nM 7.57 Inhibition of Influenza A virus (A/Brisbane/10/2007(H3N2)) recombinant neuramini... 29324342
Neuraminidase IC50 = 73.0 nM 7.14 Inhibition of Influenza A virus (A/Vietnam/1194/2004 (H5N1)) recombinant neurami... 29324342
Neuraminidase IC50 = 426.0 nM 6.37 Inhibition of Influenza A virus (A/Vietnam/1194/2004 (H5N1)) recombinant neurami... 29324342
Neuraminidase IC50 = 590.0 nM 6.23 Inhibition of Influenza A virus (A/Vietnam/1194/2004 (H5N1)) recombinant neurami... 29324342

Literature References

PubMed DOI Target Context # Activities
29324342 10.1016/j.ejmech.2017.12.072 Neuraminidase 10
29324342 10.1016/j.ejmech.2017.12.072 Influenza A virus 7
29324342 10.1016/j.ejmech.2017.12.072 MDCK 1
29324342 10.1016/j.ejmech.2017.12.072 Unchecked 1
29324342 10.1016/j.ejmech.2017.12.072 Mus musculus 1

Data from ChEMBL 36 via Core Engine