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Compound Detail

CHEMBL4285398

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CCC(CC)Oc1ccc(CN[C@H]2CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]2NC(C)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4285398
Phase Preclinical
Structure Type MOL
InChI Key GMTYOTQEXHJHOF-ISJGIBHGSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
4.21
ALogP
5
HBA
3
HBD
96.9
PSA (Ų)
0.41
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H40N2O5
MW 460.62
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness 0.40

Activity Summary

EC50 5 meas. best 5.96
IC50 4 meas. best 5.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.98 5.945 1050.4 2
Influenza A virus
CHEMBL613740
 EC50 5.96 5.176 1100.0 5
Neuraminidase
CHEMBL4295592
 IC50 5.94 5.94 1143.0 1
Neuraminidase
CHEMBL4295612
 IC50 5.49 5.49 3228.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1050.37 nM 5.98 Inhibition of Influenza A virus A/goose/Guangdong/SH7/2013(H5N1) neuraminidase N... 30365885
Influenza A virus EC50 = 1100.0 nM 5.96 Antiviral activity against Influenza A virus A/Chicken/Hebei/LZF/2014(H5N2) infe... 30365885
Neuraminidase IC50 = 1143.0 nM 5.94 Inhibition of Influenza A virus A/goose/Jiangsu/1306/2014(H5N8) neuraminidase N8... 30365885
Unchecked IC50 = 1243.0 nM 5.91 Inhibition of Influenza A virus A/Chicken/Hebei/LZF/2014(H5N2) neuraminidase N2 ... 30365885
Neuraminidase IC50 = 3228.0 nM 5.49 Inhibition of Influenza A virus A/duck/Guangdong/674/2014(H5N6) neuraminidase N6... 30365885
Influenza A virus EC50 = 4920.0 nM 5.31 Antiviral activity against Influenza A virus A/duck/Guangdong/674/2014(H5N6) inf... 30365885
Influenza A virus EC50 = 10610.0 nM 4.97 Antiviral activity against Influenza A virus A/goose/Guangdong/SH7/2013(H5N1) in... 30365885
Influenza A virus EC50 = 13000.0 nM 4.89 Antiviral activity against Influenza A virus (A/Puerto Rico/8/34(H1N1)) infected... 30365885
Influenza A virus EC50 = 17900.0 nM 4.75 Antiviral activity against Influenza A virus A/goose/Jiangsu/1306/2014(H5N8) inf... 30365885

Literature References

PubMed DOI Target Context # Activities
30365885 10.1021/acs.jmedchem.8b01065 Influenza A virus 6
30365885 10.1021/acs.jmedchem.8b01065 Neuraminidase 3
30365885 10.1021/acs.jmedchem.8b01065 Unchecked 2
30365885 10.1021/acs.jmedchem.8b01065 Fibroblast 1
30365885 10.1021/acs.jmedchem.8b01065 Influenza B virus 1
30365885 10.1021/acs.jmedchem.8b01065 MDCK 1

Data from ChEMBL 36 via Core Engine