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Compound Detail

CHEMBL4796221

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COC(=O)c1cc2c(cc1O)CC(C(C)C)n1cc(C(=O)O)c(=O)cc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4796221
Phase Preclinical
Structure Type MOL
InChI Key NSEXTXWVPQKTBI-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
2.46
ALogP
6
HBA
2
HBD
105.8
PSA (Ų)
0.82
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19NO6
MW 357.36
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.58

Activity Summary

EC50 2 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis B virus
CHEMBL613497
 EC50 7.05 6.715 89.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis B virus EC50 = 89.5 nM 7.05 Antiviral activity against Hepatitis B virus infected in human HepG2.2.15 cells ... 33080351
Hepatitis B virus EC50 = 412.1 nM 6.38 Antiviral activity against Hepatitis B virus infected in human HepG2.2.15 cells ... 33080351

Literature References

PubMed DOI Target Context # Activities
33080351 10.1016/j.bmcl.2020.127615 Hepatitis B virus 2

Data from ChEMBL 36 via Core Engine