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Compound Detail

CHEMBL4454780

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CCN(CC)c1ccc(Oc2ccc(-c3[nH]c4cccc(F)c4c(=O)c3C)cc2F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4454780
Phase Preclinical
Structure Type MOL
InChI Key LKIAZDKZPNFTIJ-UHFFFAOYSA-N
12
Targets
17
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
6.42
ALogP
3
HBA
1
HBD
45.3
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24F2N2O2
MW 434.49
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.84

Activity Summary

EC50 16 meas. best 8.4
IC50 1 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 8.4 7.674 4.0 5
Enterovirus A71
CHEMBL612436
 EC50 8.4 8.4 4.0 1
Dengue virus
CHEMBL613757
 EC50 8.15 8.15 7.0 1
dengue virus type 2
CHEMBL613966
 EC50 8.15 8.15 7.0 2
Human immunodeficiency virus
CHEMBL613758
 EC50 7.89 7.89 13.0 1
Zika virus
CHEMBL4296612
 EC50 7.7 7.7 20.0 1
Unchecked
CHEMBL612545
 IC50 7.22 7.22 60.0 1
Respiratory syncytial virus
CHEMBL612679
 EC50 7.22 7.22 60.0 1
Influenza A virus
CHEMBL613740
 EC50 6.62 6.62 240.0 1
Chikungunya virus
CHEMBL4296563
 EC50 6.58 6.58 260.0 1
Severe fever with thrombocytopenia syndrome virus
CHEMBL5291665
 EC50 6.52 6.52 300.0 1
Middle East respiratory syndrome-related coronavirus
CHEMBL4296578
 EC50 6.48 6.48 333.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enterovirus A71 EC50 = 4.0 nM 8.4 Antiviral activity against EV71 infected in human RD cells measured at 24 hrs po... 30938999
Hepatitis C virus EC50 = 4.0 nM 8.4 Antiviral activity against HCV JFH-1 harboring K78E/E2-G451R/NS3-M260K/NS5A-T462... 30938999
Hepatitis C virus EC50 = 5.0 nM 8.3 Antiviral activity against EGFP-fused HCV JFH-1 harboring K78E/E2-G451R/NS3-M260... 30938999
Hepatitis C virus EC50 = 5.0 nM 8.3 Inhibition of HCV replication 35278819
Dengue virus EC50 = 7.0 nM 8.15 Antiviral activity against DENV infected in human Huh7.5.1 cells assessed as inh... 30938999
dengue virus type 2 EC50 = 7.0 nM 8.15 Antiviral activity against DENV2 New Guinea C strain infected in Huh7 cells afte... 32631507
dengue virus type 2 EC50 = 7.0 nM 8.15 Antiviral activity against DENV2 New Guinea C strain infected in human Huh7 cell... 34624490
Human immunodeficiency virus EC50 = 13.0 nM 7.89 Antiviral activity against HIV pseudotyped virions infected in human HEK293T cel... 30938999
Hepatitis C virus EC50 = 15.0 nM 7.82 Antiviral activity against HCV infected in human Huh7.5.1 cells assessed as decr... 30938999
Zika virus EC50 = 20.0 nM 7.7 Antiviral activity against ZIKV infected in human Huh7.5.1 cells assessed as inh... 30938999
Respiratory syncytial virus EC50 = 60.0 nM 7.22 Antiviral activity against RSV infected in African green monkey Vero cells asses... 30938999
Unchecked IC50 = 60.0 nM 7.22 Inhibition of C-terminal 6-His tagged recombinant human DHODH N-terminal domain ... 30938999
Influenza A virus EC50 = 240.0 nM 6.62 Antiviral activity against Gaussia tagged Influenza A virus (A/Puerto Rico/8/34(... 30938999
Chikungunya virus EC50 = 260.0 nM 6.58 Antiviral activity against CHIKV infected in African green monkey Vero cells ass... 30938999
Severe fever with thrombocytopenia syndrome virus EC50 = 300.0 nM 6.52 Antiviral activity against SFTSV infected in African green monkey Vero cells ass... 30938999
Middle East respiratory syndrome-related coronavirus EC50 = 333.0 nM 6.48 Antiviral activity against MERS-CoV infected in human Caco2 cells assessed as in... 30938999
Hepatitis C virus EC50 = 2802.0 nM 5.55 Antiviral activity against HCV infected in human Huh7.5.1 cells assessed as decr... 30938999

Literature References

PubMed DOI Target Context # Activities
30938999 10.1021/acs.jmedchem.9b00091 Hepatitis C virus 23
30938999 10.1021/acs.jmedchem.9b00091 Unchecked 13
30938999 10.1021/acs.jmedchem.9b00091 Huh7.5.1 4
30938999 10.1021/acs.jmedchem.9b00091 Vero 3
30938999 10.1021/acs.jmedchem.9b00091 Zika virus 1
35278819 10.1016/j.bmc.2022.116699 Hepatitis C virus 1
30938999 10.1021/acs.jmedchem.9b00091 RD 1
30938999 10.1021/acs.jmedchem.9b00091 Influenza A virus 1
30938999 10.1021/acs.jmedchem.9b00091 Severe fever with thrombocytopenia syndrome virus 1
30938999 10.1021/acs.jmedchem.9b00091 Middle East respiratory syndrome-related coronavirus 1
30938999 10.1021/acs.jmedchem.9b00091 Respiratory syncytial virus 1
30938999 10.1021/acs.jmedchem.9b00091 Human immunodeficiency virus 1
30938999 10.1021/acs.jmedchem.9b00091 Enterovirus A71 1
30938999 10.1021/acs.jmedchem.9b00091 Chikungunya virus 1
30938999 10.1021/acs.jmedchem.9b00091 Dengue virus 1
30938999 10.1021/acs.jmedchem.9b00091 Dedicator of cytokinesis protein 1 1
30938999 10.1021/acs.jmedchem.9b00091 Sialate O-acetylesterase 1
30938999 10.1021/acs.jmedchem.9b00091 Dihydroorotate dehydrogenase (quinone), mitochondrial 1
30938999 10.1021/acs.jmedchem.9b00091 Utrophin 1
30938999 10.1021/acs.jmedchem.9b00091 Membrane protein MLC1 1

Data from ChEMBL 36 via Core Engine