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Compound Detail

CHEMBL4174636

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O=C(Nc1ccc(F)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4174636
Phase Preclinical
Structure Type MOL
InChI Key RLOZBVNPDZOOFU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

410.9
MW (Da)
4.30
ALogP
3
HBA
1
HBD
66.5
PSA (Ų)
0.82
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 C19H20ClFN2O3S
MW 410.90
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -2.32

Activity Summary

EC50 1 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HBV genotype D
CHEMBL612769
 EC50 6.18 6.18 660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HBV genotype D EC50 = 660.0 nM 6.18 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 No relevant target 1
29906396 10.1021/acs.jmedchem.8b00654 HepG2 1
29906396 10.1021/acs.jmedchem.8b00654 Core antigen 1

Data from ChEMBL 36 via Core Engine