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Compound Detail

CHEMBL3288254

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CCC(C)NC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3288254
Phase Preclinical
Structure Type MOL
InChI Key HFJGEVRDHDCFTO-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

451.6
MW (Da)
4.27
ALogP
4
HBA
3
HBD
104.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25N3O4S
MW 451.55
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.87

Activity Summary

EC50 8 meas. best 4.76
IC50 1 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.04 5.04 9200.0 1
Unchecked
CHEMBL612545
 EC50 4.76 4.5933 17200.0 3
Influenza A virus
CHEMBL613740
 EC50 4.63 4.5233 23500.0 3
Influenza B virus
CHEMBL613129
 EC50 4.59 4.585 25500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 9200.0 nM 5.04 Inhibition of Influenza A virus GST-tagged PB1 (1 to 25) expressed in Escherichi... 24785979
Unchecked EC50 = 17200.0 nM 4.76 Inhibition of Influenza A virus RdRP infected in human HEK293T cells after 24 hr... 24785979
Unchecked EC50 = 22500.0 nM 4.65 Inhibition of Influenza A virus (A/Solomon Islands/3/2006(H1N1)) infected in MDC... 24785979
Influenza A virus EC50 = 23500.0 nM 4.63 Inhibition of Influenza A virus A/WSN/67/05(H3N2) infected in MDCK cells after 4... 24785979
Influenza B virus EC50 = 25500.0 nM 4.59 Inhibition of Influenza B virus (B/Lee/40) infected in MDCK cells after 48 hrs b... 24785979
Influenza B virus EC50 = 26300.0 nM 4.58 Inhibition of Influenza B virus (B/Malaysia/2506/2004) infected in MDCK cells af... 24785979
Influenza A virus EC50 = 30500.0 nM 4.52 Inhibition of Influenza A virus A/PR/8/34 infected in MDCK cells after 48 hrs by... 24785979
Influenza A virus EC50 = 37600.0 nM 4.42 Inhibition of Influenza A virus A/Padova/30/11(H1N1) infected in MDCK cells afte... 24785979
Unchecked EC50 = 43000.0 nM 4.37 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 5
24785979 10.1021/jm500300r Influenza A virus 3
24785979 10.1021/jm500300r Influenza B virus 2
24785979 10.1021/jm500300r No relevant target 2
24785979 10.1021/jm500300r HEK-293T 1
24785979 10.1021/jm500300r MDCK 1
24785979 10.1021/jm500300r Liver microsome 1

Data from ChEMBL 36 via Core Engine