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Compound Detail

CHEMBL4547041

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Cc1c(-c2ccc(Cc3ccc(SC(F)(F)F)cc3)cc2)[nH]c2c(F)cccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4547041
Phase Preclinical
Structure Type MOL
InChI Key DVMLVEMVWVUQDA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
6.85
ALogP
2
HBA
1
HBD
32.9
PSA (Ų)
0.28
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H17F4NOS
MW 443.46
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.72

Activity Summary

EC50 1 meas. best 5.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 5.73 5.73 1850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 1850.0 nM 5.73 Antiviral activity against EGFP-fused HCV JFH-1 harboring K78E/E2-G451R/NS3-M260... 30938999

Literature References

PubMed DOI Target Context # Activities
30938999 10.1021/acs.jmedchem.9b00091 Hepatitis C virus 2
30938999 10.1021/acs.jmedchem.9b00091 Huh7.5.1 1
30938999 10.1021/acs.jmedchem.9b00091 Unchecked 1

Data from ChEMBL 36 via Core Engine