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Compound Detail

CHEMBL4292761

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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(SC3CCCCC3)cc2)[C@H]1NC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4292761
Phase Preclinical
Structure Type MOL
InChI Key CISGUQWJHJWBKI-JIMJEQGWSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

488.7
MW (Da)
5.06
ALogP
5
HBA
3
HBD
87.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H40N2O4S
MW 488.69
Aromatic Rings 1
Heavy Atoms 34
NP-Likeness 0.17

Activity Summary

EC50 5 meas. best 6.5
IC50 4 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Influenza A virus
CHEMBL613740
 EC50 6.5 5.524 320.0 5
Unchecked
CHEMBL612545
 IC50 6.4 6.045 398.5 2
Neuraminidase
CHEMBL4295592
 IC50 6.02 6.02 951.6 1
Neuraminidase
CHEMBL4295612
 IC50 5.68 5.68 2099.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Influenza A virus EC50 = 320.0 nM 6.5 Antiviral activity against Influenza A virus A/goose/Jiangsu/1306/2014(H5N8) inf... 30365885
Unchecked IC50 = 398.5 nM 6.4 Inhibition of Influenza A virus A/Chicken/Hebei/LZF/2014(H5N2) neuraminidase N2 ... 30365885
Influenza A virus EC50 = 680.0 nM 6.17 Antiviral activity against Influenza A virus A/Chicken/Hebei/LZF/2014(H5N2) infe... 30365885
Neuraminidase IC50 = 951.63 nM 6.02 Inhibition of Influenza A virus A/goose/Jiangsu/1306/2014(H5N8) neuraminidase N8... 30365885
Influenza A virus EC50 = 1750.0 nM 5.76 Antiviral activity against Influenza A virus A/duck/Guangdong/674/2014(H5N6) inf... 30365885
Unchecked IC50 = 2023.67 nM 5.69 Inhibition of Influenza A virus A/goose/Guangdong/SH7/2013(H5N1) neuraminidase N... 30365885
Neuraminidase IC50 = 2099.33 nM 5.68 Inhibition of Influenza A virus A/duck/Guangdong/674/2014(H5N6) neuraminidase N6... 30365885
Influenza A virus EC50 = 17000.0 nM 4.77 Antiviral activity against Influenza A virus (A/Puerto Rico/8/34(H1N1)) infected... 30365885
Influenza A virus EC50 = 38000.0 nM 4.42 Antiviral activity against Influenza A virus A/goose/Guangdong/SH7/2013(H5N1) in... 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