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Compound Detail

CHEMBL4745563

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COCCCOc1cc2c(cc1OCCOc1ccccc1)-c1cc(=O)c(C(=O)O)cn1C(C(C)C)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4745563
Phase Preclinical
Structure Type MOL
InChI Key BYEDUWIQHHMXFQ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

507.6
MW (Da)
4.84
ALogP
7
HBA
1
HBD
96.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H33NO7
MW 507.58
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness 0.03

Activity Summary

EC50 2 meas. best 7.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis B virus
CHEMBL613497
 EC50 7.49 7.15 32.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis B virus EC50 = 32.46 nM 7.49 Antiviral activity against Hepatitis B virus infected in human HepG2.2.15 cells ... 33080351
Hepatitis B virus EC50 = 154.4 nM 6.81 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