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Compound Detail

CHEMBL1774255

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NC(=S)N/N=C/c1ccc(OC(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1774255
Phase Preclinical
Structure Type MOL
InChI Key VLSFICSHHIWONJ-LHHJGKSTSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

263.2
MW (Da)
1.75
ALogP
3
HBA
2
HBD
59.6
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H8F3N3OS
MW 263.24
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -1.98

Activity Summary

EC50 4 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 7.1 7.1 80.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.26 4.26 54300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 80.0 nM 7.1 Antiviral activity against Hepatitis C virus infected in human Huh7ET cells asse... 21376429
Hepatitis C virus EC50 = 80.0 nM 7.1 Antiviral activity against Hepatitis C virus infected in human Huh7ET cells asse... 21376429
NON-PROTEIN TARGET EC50 = 54300.0 nM 4.26 Antiviral activity against Cowpox virus (Brighton Red) infected in human HFF cel... 21376429

Literature References

PubMed DOI Target Context # Activities
21376429 10.1016/j.ejmech.2011.02.014 Unchecked 8
21376429 10.1016/j.ejmech.2011.02.014 HFF 4
21376429 10.1016/j.ejmech.2011.02.014 Hepatitis C virus 4
21376429 10.1016/j.ejmech.2011.02.014 Human alphaherpesvirus 3 2
21376429 10.1016/j.ejmech.2011.02.014 Human betaherpesvirus 5 2
21376429 10.1016/j.ejmech.2011.02.014 NON-PROTEIN TARGET 2
21376429 10.1016/j.ejmech.2011.02.014 Vaccinia virus 2
21376429 10.1016/j.ejmech.2011.02.014 ADMET 2

Data from ChEMBL 36 via Core Engine