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Compound Detail

CHEMBL5185572

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COc1cc2c(cc1OCC1COCCO1)CC(C(C)C)n1cc(C(=O)O)c(=O)cc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5185572
Phase Preclinical
Structure Type MOL
InChI Key QOPWQWLORNHKEW-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
2.77
ALogP
7
HBA
1
HBD
96.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27NO7
MW 429.47
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.28

Activity Summary

IC50 2 meas. best 8.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis B virus
CHEMBL613497
 IC50 8.29 8.015 5.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis B virus IC50 = 5.1 nM 8.29 Antiviral activity against HBV infected in human HepG2.2.15 cells assessed as re... 35700597
Hepatitis B virus IC50 = 18.2 nM 7.74 Antiviral activity against HBV infected in human HepG2.2.15 cells assessed as re... 35700597

Literature References

PubMed DOI Target Context # Activities
35700597 10.1016/j.ejmech.2022.114518 Hepatitis B virus 3
35700597 10.1016/j.ejmech.2022.114518 HepG2 2.2.15 1

Data from ChEMBL 36 via Core Engine