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Compound Detail

CHEMBL3288048

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NC(=O)c1c(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)sc2c1CCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3288048
Phase Preclinical
Structure Type MOL
InChI Key ZLRJHNDUACHOPY-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

453.5
MW (Da)
4.24
ALogP
6
HBA
2
HBD
102.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17F2N5O2S
MW 453.47
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -2.45

Activity Summary

EC50 5 meas. best 4.53
IC50 5 meas. best 4.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PA/PB1
CHEMBL3137263
 IC50 4.59 4.59 25400.0 1
Unchecked
CHEMBL612545
 IC50 4.59 4.56 25400.0 3
Unchecked
CHEMBL612545
 EC50 4.53 4.275 29500.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.51 4.51 31000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.12 4.12 75000.0 1
Influenza A virus
CHEMBL613740
 EC50 4.12 4.12 75500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 25400.0 nM 4.59 Inhibition of Influenza A virus GST-tagged PB1 (1 to 25) expressed in Escherichi... 24785979
PA/PB1 IC50 = 25400.0 nM 4.59 Inhibition of Influenza A virus (A/PR/8/34) (H1N1) RNA-dependent-RNA polymerase ... 25856229
Unchecked IC50 = 25400.0 nM 4.59 Inhibition of Influenza A virus A/PR/8/34(H1N1) 6His-tagged PA (239 to 716 resid... 27046062
Unchecked EC50 = 29500.0 nM 4.53 Inhibition of Influenza A virus RdRP infected in human HEK293T cells after 24 hr... 24785979
NON-PROTEIN TARGET IC50 = 31000.0 nM 4.51 Inhibition of Influenza A virus A/PR/8/34 RNA-dependent-RNA polymerase transfect... 27046062
Unchecked IC50 = 31400.0 nM 4.5 Inhibition of Influenza A virus RdRP infected in human HEK293T cells after 24 hr... 24785979
Influenza A virus EC50 = 75500.0 nM 4.12 Inhibition of Influenza A virus A/PR/8/34 infected in MDCK cells after 48 hrs by... 24785979
Influenza A virus EC50 = 75500.0 nM 4.12 Antiviral activity against Influenza A virus (A/PR/8/34) (H1N1) infected in MDCK... 25856229
NON-PROTEIN TARGET EC50 = 75000.0 nM 4.12 Antiviral activity against Influenza A virus A/PR/8/34 (H1N1) infected in MDCK c... 27046062
Unchecked EC50 = 95500.0 nM 4.02 Inhibition of Influenza A virus (A/Parma/24/2009(H1N1)) infected in MDCK cells a... 24785979

Literature References

PubMed DOI Target Context # Activities
24785979 10.1021/jm500300r Unchecked 6
27046062 10.1021/acs.jmedchem.5b01474 NON-PROTEIN TARGET 4
24785979 10.1021/jm500300r Influenza A virus 3
24785979 10.1021/jm500300r Influenza B virus 2
27046062 10.1021/acs.jmedchem.5b01474 Unchecked 2
24785979 10.1021/jm500300r HEK-293T 1
24785979 10.1021/jm500300r MDCK 1
24785979 10.1021/jm500300r Liver microsome 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

Data from ChEMBL 36 via Core Engine