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Compound Detail

CHEMBL4126987

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CC(=O)N[C@@H]1C[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4126987
Phase Preclinical
Structure Type MOL
InChI Key AHSNGFVNAWRJGS-WNBQUBFESA-N
8
Targets
29
Activities
2
Assay Types
7
PK Parameters
4
Publications
0
Known Names

Molecular Properties

313.2
MW (Da)
-1.92
ALogP
6
HBA
5
HBD
136.3
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H17F2NO7
MW 313.25
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 0.89

Activity Summary

IC50 24 meas. best 7.96
EC50 5 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.96 7.44 11.0 2
Neuraminidase
CHEMBL6135
 IC50 7.62 6.5025 24.0 12
Neuraminidase
CHEMBL4295840
 IC50 7.57 7.345 27.0 2
Neuraminidase
CHEMBL3377
 IC50 7.5 7.05 32.0 2
Neuraminidase
CHEMBL6015
 IC50 6.5 5.965 313.0 4
Neuraminidase
CHEMBL1667684
 IC50 6.27 6.25 535.0 2
Influenza B virus
CHEMBL613129
 EC50 6.0 6.0 1000.0 1
Influenza A virus
CHEMBL613740
 EC50 6.0 5.25 1000.0 4

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.445 hr Influenza A virus
T1/2 0.1933 hr Influenza A virus
T1/2 0.2283 hr Influenza A virus
T1/2 0.1767 hr Influenza A virus (A/chicken/Bangli/BBVD-563/2007(H5N1))
T1/2 0.2233 hr Influenza A virus (A/Fukui/45/2004(H3N2))
T1/2 0.2 hr Influenza A virus (A/NWS/G70C(H1N9))
T1/2 0.4867 hr Influenza B virus (B/Perth/211/2001)

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 11.0 nM 7.96 Inhibition of Influenza A virus (A/NWS/G70C(H1N9)) neuraminidase activity using ... 29397718
Neuraminidase IC50 = 24.0 nM 7.62 Inhibition of Influenza A virus (A/Mississippi/03/01 (H1N1)) neuraminidase H274Y... 29397718
Neuraminidase IC50 = 27.0 nM 7.57 Inhibition of Influenza B virus (B/Perth/211/2001) neuraminidase activity using ... 29397718
Neuraminidase IC50 = 32.0 nM 7.5 Inhibition of Influenza B virus (B/Perth/211/2001) neuraminidase D197E mutant ac... 29397718
Neuraminidase IC50 = 48.0 nM 7.32 Inhibition of Influenza A virus (A/Mississippi/03/01 (H1N1)) neuraminidase activ... 29397718
Neuraminidase IC50 = 69.0 nM 7.16 Inhibition of Influenza A virus (A/Mississippi/03/01 (H1N1)) neuraminidase activ... 29397718
Neuraminidase IC50 = 76.0 nM 7.12 Inhibition of Influenza B virus (B/Perth/211/2001) neuraminidase activity using ... 29397718
Unchecked IC50 = 119.0 nM 6.92 Inhibition of Influenza A virus (A/NWS/G70C(H1N9)) neuraminidase activity using ... 29397718
Neuraminidase IC50 = 133.0 nM 6.88 Inhibition of Influenza A virus (A/Mississippi/03/01 (H1N1)) neuraminidase H274Y... 29397718
Neuraminidase IC50 = 250.0 nM 6.6 Inhibition of Influenza B virus (B/Perth/211/2001) neuraminidase D197E mutant ac... 29397718
Neuraminidase IC50 = 318.0 nM 6.5 Inhibition of Influenza A virus (A/Fukui/45/04(H3N2)) neuraminidase activity usi... 29397718
Neuraminidase IC50 = 313.0 nM 6.5 Inhibition of Influenza A virus (A/Fukui/45/04(H3N2)) neuraminidase activity usi... 29397718
Neuraminidase IC50 = 428.0 nM 6.37 Inhibition of Influenza A virus (A/California/07/09 (H1N1)) neuraminidase activi... 29397718
Neuraminidase IC50 = 474.0 nM 6.32 Inhibition of Influenza A virus (A/swine/Shepparton/6/2009 (H1N1)) neuraminidase... 29397718
Neuraminidase IC50 = 490.0 nM 6.31 Inhibition of Influenza A virus (A/California/07/09 (H1N1)) neuraminidase activi... 29397718
Neuraminidase IC50 = 490.0 nM 6.31 Inhibition of Influenza A virus (A/swine/Shepparton/6/2009 (H1N1)) neuraminidase... 29397718
Neuraminidase IC50 = 535.0 nM 6.27 Inhibition of Influenza A virus (A/chicken/Bangli/BBVD-563/2007(H5N1)) clade 2 n... 29397718
Neuraminidase IC50 = 583.0 nM 6.23 Inhibition of Influenza A virus (A/chicken/Bangli/BBVD-563/2007(H5N1)) clade 2 n... 29397718
Neuraminidase IC50 = 985.0 nM 6.01 Inhibition of Influenza A virus (A/chicken/Vietnam/08/2004 (H5N1)) clade 1 neura... 29397718
Influenza A virus EC50 = 1000.0 nM 6.0 Antiviral activity against Influenza A virus (A/NWS/G70C(H1N9)) infected in MDCK... 29397718

Literature References

PubMed DOI Target Context # Activities
29397718 10.1021/acs.jmedchem.7b01467 Neuraminidase 39
29397718 10.1021/acs.jmedchem.7b01467 Unchecked 4
29397718 10.1021/acs.jmedchem.7b01467 Influenza A virus 4
29397718 10.1021/acs.jmedchem.7b01467 Influenza B virus 1

Data from ChEMBL 36 via Core Engine