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Compound Detail

CHEMBL3110337

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O=C(Nc1sc2c(c1C(=O)Nc1ccccn1)CCCCC2)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3110337
Phase Preclinical
Structure Type MOL
InChI Key XCIOYIHIQFSQQF-UHFFFAOYSA-N
4
Targets
14
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

425.9
MW (Da)
5.57
ALogP
4
HBA
2
HBD
71.1
PSA (Ų)
0.54
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20ClN3O2S
MW 425.94
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -2.11

Activity Summary

EC50 11 meas. best 5.0
IC50 3 meas. best 4.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.0 5.0 10000.0 1
Influenza A virus
CHEMBL613740
 EC50 4.92 4.7478 12000.0 9
Influenza B virus
CHEMBL613129
 EC50 4.68 4.68 21000.0 1
PA/PB1
CHEMBL3137263
 IC50 4.5 4.5 32000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 10000.0 nM 5.0 Inhibition of influenza A virus RNA-dependent RNA polymerase expressed in HEK293... 24313730
Influenza A virus EC50 = 12000.0 nM 4.92 Antiviral activity against Influenza A virus (A/Puerto Rico/8/1934(H1N1)) infect... 24313730
Influenza A virus EC50 = 15000.0 nM 4.82 Antiviral activity against Influenza A virus (A/Wisconsin/67/2005(H3N2)) clinica... 24313730
Influenza A virus EC50 = 18000.0 nM 4.75 Antiviral activity against Influenza A virus (A/Puerto Rico/8/1934(H1N1)) infect... 24313730
Influenza A virus EC50 = 18000.0 nM 4.75 Antiviral activity against Influenza A virus (A/PR/8/34) (H1N1) infected in MDCK... 25856229
Influenza A virus EC50 = 18000.0 nM 4.75 Antiviral activity against Influenza A virus A/PR/8/34 (H1N1) infected in MDCK c... 28666191
Influenza A virus EC50 = 19000.0 nM 4.72 Antiviral activity against influenza A virus A/Padova/72/2011(H1N1) clinical iso... 24313730
Influenza A virus EC50 = 20000.0 nM 4.7 Antiviral activity against influenza A virus A/Padova/30/2011(H1N1) clinical iso... 24313730
Influenza B virus EC50 = 21000.0 nM 4.68 Antiviral activity against Influenza B virus (B/Lee/1940) clinical isolate infec... 24313730
Influenza A virus EC50 = 21000.0 nM 4.68 Antiviral activity against influenza A virus A/Padova/253/2011(H1N1) clinical is... 24313730
Influenza A virus EC50 = 23000.0 nM 4.64 Antiviral activity against oseltamivir-resistant Influenza A virus (A/Parma/24/2... 24313730
PA/PB1 IC50 = 32000.0 nM 4.5 Inhibition of Influenza A virus (A/Puerto Rico/8/34(H1N1)) His6-tagged PA (239 t... 24313730
PA/PB1 IC50 = 32000.0 nM 4.5 Inhibition of Influenza A virus (A/PR/8/34) (H1N1) RNA-dependent-RNA polymerase ... 25856229
PA/PB1 IC50 = 32000.0 nM 4.5 Inhibition of Influenza A virus 6His-tagged PA (239 to 716 residues)/GST-tagged ... 28666191

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
25856229 10.1021/acs.jmedchem.5b00012 PA/PB1 1
25856229 10.1021/acs.jmedchem.5b00012 HEK-293T 1
25856229 10.1021/acs.jmedchem.5b00012 Influenza A virus 1
28666191 10.1016/j.ejmech.2017.06.015 PA/PB1 1
28666191 10.1016/j.ejmech.2017.06.015 Influenza A virus 1
28666191 10.1016/j.ejmech.2017.06.015 MDCK 1

Data from ChEMBL 36 via Core Engine