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Compound Detail

CHEMBL3577821

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Cc1cc(-c2ccccc2)n2nc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)nc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3577821
Phase Preclinical
Structure Type MOL
InChI Key RZQVZONKHSOLHN-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
3.78
ALogP
7
HBA
2
HBD
115.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N6O2S
MW 446.54
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -2.20

Activity Summary

EC50 9 meas. best 5.16
IC50 1 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PA/PB1
CHEMBL3137263
 IC50 5.96 5.96 1100.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.16 4.8 7000.0 3
Influenza B virus
CHEMBL613129
 EC50 4.96 4.7833 11000.0 3
Unchecked
CHEMBL612545
 EC50 4.92 4.92 12000.0 1
Influenza A virus
CHEMBL613740
 EC50 4.68 4.68 21000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PA/PB1 IC50 = 1100.0 nM 5.96 Inhibition of Influenza A virus (A/PR/8/34) (H1N1) RNA-dependent-RNA polymerase ... 25856229
NON-PROTEIN TARGET EC50 = 7000.0 nM 5.16 Antiviral activity against Influenza A virus A/Wisconsin/67/05 (H3N2) assessed a... 25856229
Influenza B virus EC50 = 11000.0 nM 4.96 Antiviral activity against Influenza B virus B/Bangladesh/333/07 assessed as red... 25856229
Unchecked EC50 = 12000.0 nM 4.92 Inhibition of Influenza A virus (A/PR/8/34) RNA-dependent-RNA polymerase transfe... 25856229
Influenza B virus EC50 = 17000.0 nM 4.77 Antiviral activity against Influenza B virus B/Malaysia/2506/04 assessed as redu... 25856229
Influenza A virus EC50 = 21000.0 nM 4.68 Antiviral activity against Influenza A virus (A/PR/8/34) (H1N1) infected in MDCK... 25856229
Influenza A virus EC50 = 21000.0 nM 4.68 Antiviral activity against Influenza A virus A/PR/8/34 (H1N1) infected in MDCK c... 25856229
NON-PROTEIN TARGET EC50 = 23000.0 nM 4.64 Antiviral activity against Influenza A virus A/Solomon Island/3/06 (H1N1) assess... 25856229
Influenza B virus EC50 = 24000.0 nM 4.62 Antiviral activity against Influenza B virus B/Lee/40 assessed as reduction in p... 25856229
NON-PROTEIN TARGET EC50 = 25000.0 nM 4.6 Antiviral activity against Influenza A virus A/Parma/24/09 (H1N1) (Oseltamivir-r... 25856229

Literature References

PubMed DOI Target Context # Activities
25856229 10.1021/acs.jmedchem.5b00012 Influenza A virus 6
25856229 10.1021/acs.jmedchem.5b00012 NON-PROTEIN TARGET 3
25856229 10.1021/acs.jmedchem.5b00012 Influenza B virus 3
25856229 10.1021/acs.jmedchem.5b00012 No relevant target 3
25856229 10.1021/acs.jmedchem.5b00012 PA/PB1 1
25856229 10.1021/acs.jmedchem.5b00012 HEK-293T 1
25856229 10.1021/acs.jmedchem.5b00012 MDCK 1
25856229 10.1021/acs.jmedchem.5b00012 Unchecked 1
25856229 10.1021/acs.jmedchem.5b00012 Liver microsome 1

Data from ChEMBL 36 via Core Engine