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Compound Detail

CHEMBL3110350

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Nc1sc2c(c1C(=O)Nc1ccccn1)CCCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3110350
Phase Preclinical
Structure Type MOL
InChI Key FNVLKGWRMNTDKR-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

287.4
MW (Da)
3.25
ALogP
4
HBA
2
HBD
68.0
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H17N3OS
MW 287.39
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -2.05

Activity Summary

EC50 9 meas. best 5.22
IC50 1 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Influenza A virus
CHEMBL613740
 EC50 5.22 4.7 6000.0 7
Unchecked
CHEMBL612545
 EC50 4.85 4.85 14000.0 1
Influenza B virus
CHEMBL613129
 EC50 4.72 4.72 19000.0 1
PA/PB1
CHEMBL3137263
 IC50 4.46 4.46 35000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Influenza A virus EC50 = 6000.0 nM 5.22 Antiviral activity against Influenza A virus (A/Puerto Rico/8/1934(H1N1)) infect... 24313730
Unchecked EC50 = 14000.0 nM 4.85 Inhibition of influenza A virus RNA-dependent RNA polymerase expressed in HEK293... 24313730
Influenza B virus EC50 = 19000.0 nM 4.72 Antiviral activity against Influenza B virus (B/Lee/1940) clinical isolate infec... 24313730
Influenza A virus EC50 = 19000.0 nM 4.72 Antiviral activity against Influenza A virus (A/Wisconsin/67/2005(H3N2)) clinica... 24313730
Influenza A virus EC50 = 22000.0 nM 4.66 Antiviral activity against influenza A virus A/Padova/72/2011(H1N1) clinical iso... 24313730
Influenza A virus EC50 = 25000.0 nM 4.6 Antiviral activity against oseltamivir-resistant Influenza A virus (A/Parma/24/2... 24313730
Influenza A virus EC50 = 26000.0 nM 4.58 Antiviral activity against Influenza A virus (A/Puerto Rico/8/1934(H1N1)) infect... 24313730
Influenza A virus EC50 = 27000.0 nM 4.57 Antiviral activity against influenza A virus A/Padova/253/2011(H1N1) clinical is... 24313730
Influenza A virus EC50 = 28000.0 nM 4.55 Antiviral activity against influenza A virus A/Padova/30/2011(H1N1) clinical iso... 24313730
PA/PB1 IC50 = 35000.0 nM 4.46 Inhibition of Influenza A virus (A/Puerto Rico/8/34(H1N1)) His6-tagged PA (239 t... 24313730

Literature References

PubMed DOI Target Context # Activities
24313730 10.1021/jm401560v Influenza A virus 7
24313730 10.1021/jm401560v MDCK 1
24313730 10.1021/jm401560v HEK293 1
24313730 10.1021/jm401560v PA/PB1 1
24313730 10.1021/jm401560v Influenza B virus 1
24313730 10.1021/jm401560v Unchecked 1

Data from ChEMBL 36 via Core Engine