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Compound Detail

CHEMBL4213671

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O=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)N2CC(F)(F)C2)ccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4213671
Phase Preclinical
Structure Type MOL
InChI Key NTLMMHADDCGYAL-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

406.3
MW (Da)
3.00
ALogP
3
HBA
1
HBD
66.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11F5N2O3S
MW 406.33
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -2.12

Activity Summary

EC50 5 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis B virus
CHEMBL613497
 EC50 6.05 5.9525 900.0 4
Core antigen
CHEMBL1075091
 EC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis B virus EC50 = 900.0 nM 6.05 Antiviral activity against HBV infected in human HepAD38 cells assessed as reduc... 28688280
Core antigen EC50 = 1000.0 nM 6.0 Inhibition of capsid in HBV infected in human HepAD38 cells assessed as reductio... 28688280
Hepatitis B virus EC50 = 1200.0 nM 5.92 Antiviral activity against HBV infected in human HepAD38 cells assessed as reduc... 28688280
Hepatitis B virus EC50 = 1200.0 nM 5.92 Antiviral activity against HBV infected in human HepAD38 cells assessed as reduc... 28688280
Hepatitis B virus EC50 = 1200.0 nM 5.92 Antiviral activity against Hepatitis B virus infected in human HePAD38 cells ass... 33421915

Literature References

PubMed DOI Target Context # Activities
28688280 10.1016/j.ejmech.2017.06.062 Hepatitis B virus 6
28688280 10.1016/j.ejmech.2017.06.062 Core antigen 3
33421915 10.1016/j.bmc.2020.115952 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
28688280 10.1016/j.ejmech.2017.06.062 Unchecked 1
33421915 10.1016/j.bmc.2020.115952 Unchecked 1
33421915 10.1016/j.bmc.2020.115952 CCRF-CEM 1
33421915 10.1016/j.bmc.2020.115952 Vero 1
33421915 10.1016/j.bmc.2020.115952 HepG2 1

Data from ChEMBL 36 via Core Engine