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Compound Detail

CHEMBL4159523

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CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4159523
Phase Preclinical
Structure Type MOL
InChI Key LOEDJZKYTWASQX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

366.9
MW (Da)
3.62
ALogP
3
HBA
1
HBD
66.5
PSA (Ų)
0.85
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 C17H19ClN2O3S
MW 366.87
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -2.29

Activity Summary

EC50 1 meas. best 5.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HBV genotype D
CHEMBL612769
 EC50 5.98 5.98 1040.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HBV genotype D EC50 = 1040.0 nM 5.98 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 Unchecked 2
29906396 10.1021/acs.jmedchem.8b00654 HepG2 1

Data from ChEMBL 36 via Core Engine