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Compound Detail

CHEMBL4288789

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CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](OC(=O)NCCCNC(=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 CHEMBL4288789
Phase Preclinical
Structure Type MOL
InChI Key PZYSRJHDSKGTFU-KWKBSNTCSA-N
7
Targets
13
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

590.7
MW (Da)
1.23
ALogP
8
HBA
9
HBD
236.2
PSA (Ų)
0.05
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 C28H42N6O8
MW 590.68
Aromatic Rings 1
Heavy Atoms 42
NP-Likeness 0.49

Activity Summary

IC50 11 meas. best 9.36
EC50 2 meas. best 8.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL1287610
 IC50 9.36 9.05 0.4 2
Influenza A virus
CHEMBL613740
 EC50 8.81 8.275 1.6 2
Neuraminidase
CHEMBL1667684
 IC50 8.44 8.22 3.6 2
Neuraminidase
CHEMBL6135
 IC50 8.28 7.6733 5.3 3
Neuraminidase
CHEMBL6015
 IC50 7.96 7.96 11.0 1
Unchecked
CHEMBL612545
 IC50 7.95 7.95 11.2 1
Neuraminidase
CHEMBL1667686
 IC50 6.25 6.22 564.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 0.44 nM 9.36 Inhibition of Influenza A virus (A/WSN/1933(H1N1)) neuraminidase pre-incubated f... 29324342
Influenza A virus EC50 = 1.56 nM 8.81 Antiviral activity against Influenza A virus (A/WSN/1933(H1N1)) infected in MDCK... 29324342
Neuraminidase IC50 = 1.8 nM 8.74 Inhibition of Influenza A virus (A/WSN/1933(H1N1)) recombinant neuraminidase exp... 29324342
Neuraminidase IC50 = 3.6 nM 8.44 Inhibition of Influenza A virus (A/Vietnam/1194/2004 (H5N1)) recombinant neurami... 29324342
Neuraminidase IC50 = 5.3 nM 8.28 Inhibition of Influenza A virus (A/WSN/1933(H1N1)) recombinant neuraminidase H27... 29324342
Neuraminidase IC50 = 10.0 nM 8.0 Inhibition of Influenza A virus (A/Vietnam/1194/2004 (H5N1)) recombinant neurami... 29324342
Neuraminidase IC50 = 10.9 nM 7.96 Inhibition of Influenza A virus (A/WSN/1933(H1N1)) neuraminidase H275Y mutant pr... 29324342
Neuraminidase IC50 = 11.0 nM 7.96 Inhibition of Influenza A virus (A/Brisbane/10/2007(H3N2)) recombinant neuramini... 29324342
Unchecked IC50 = 11.2 nM 7.95 Inhibition of Influenza A virus (A/Shanghai/01/2014(H7N9)) recombinant neuramini... 29324342
Influenza A virus EC50 = 18.1 nM 7.74 Antiviral activity against Influenza A virus (A/WSN/1933(H1N1)) harboring neuram... 29324342
Neuraminidase IC50 = 166.0 nM 6.78 Inhibition of Influenza A virus (A/Shanghai/01/2014(H7N9)) recombinant neuramini... 29324342
Neuraminidase IC50 = 564.0 nM 6.25 Inhibition of Influenza A virus (A/Vietnam/1194/2004 (H5N1)) recombinant neurami... 29324342
Neuraminidase IC50 = 640.0 nM 6.19 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 8
29324342 10.1016/j.ejmech.2017.12.072 ADMET 3
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