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Compound Detail

CHEMBL4162883

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O=C(Nc1ccccc1)c1ccc(F)c(S(=O)(=O)NC2CCCCC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4162883
Phase Preclinical
Structure Type MOL
InChI Key QDQIYOUMIPWSAY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
3.69
ALogP
3
HBA
2
HBD
75.3
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21FN2O3S
MW 376.45
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.98

Activity Summary

EC50 1 meas. best 5.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HBV genotype D
CHEMBL612769
 EC50 5.65 5.65 2230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HBV genotype D EC50 = 2230.0 nM 5.65 Antiviral activity against HBV genotype D infected in human HepG2.2.15 cells ass... 29906396

Literature References

PubMed DOI Target Context # Activities
29906396 10.1021/acs.jmedchem.8b00654 HBV genotype D 2
29906396 10.1021/acs.jmedchem.8b00654 ADMET 2
29906396 10.1021/acs.jmedchem.8b00654 HepG2 1
29906396 10.1021/acs.jmedchem.8b00654 Unchecked 1

Data from ChEMBL 36 via Core Engine