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Compound Detail

CHEMBL4211302

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CC(NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(F)c(F)c2)c1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4211302
Phase Preclinical
Structure Type MOL
InChI Key UTBVFUCFJDJIFD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

434.4
MW (Da)
4.40
ALogP
3
HBA
2
HBD
75.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17F3N2O3S
MW 434.44
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -2.14

Activity Summary

EC50 1 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis B virus
CHEMBL613497
 EC50 5.11 5.11 7700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis B virus EC50 = 7700.0 nM 5.11 Antiviral activity against HBV infected in human HepAD38 cells assessed as reduc... 28688280

Literature References

PubMed DOI Target Context # Activities
28688280 10.1016/j.ejmech.2017.06.062 Hepatitis B virus 2
28688280 10.1016/j.ejmech.2017.06.062 PBMC 1
28688280 10.1016/j.ejmech.2017.06.062 CCRF-CEM 1
28688280 10.1016/j.ejmech.2017.06.062 Vero 1
28688280 10.1016/j.ejmech.2017.06.062 HepG2 1

Data from ChEMBL 36 via Core Engine