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Compound Detail

CHEMBL436474

HELIOXANTHIN
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O=C1OCc2c1cc1ccc3c(c1c2-c1ccc2c(c1)OCO2)OCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL436474
Name HELIOXANTHIN
Phase Preclinical
Structure Type MOL
InChI Key JUBRYHUFFFYTGR-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

348.3
MW (Da)
3.63
ALogP
6
HBA
0
HBD
63.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H12O6
MW 348.31
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 1.00

Activity Summary

EC50 7 meas. best 6.8
IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis B virus
CHEMBL613497
 EC50 6.8 6.6 160.0 4
Hepatitis B virus
CHEMBL613497
 IC50 6.0 6.0 1000.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 5.7 5.7 2000.0 1
Unchecked
CHEMBL612545
 EC50 5.14 5.14 7300.0 1
Human alphaherpesvirus 2
CHEMBL370
 EC50 4.46 4.46 35000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis B virus EC50 = 160.0 nM 6.8 Antiviral activity against Hepatitis B virus in human HepA2 cells assessed as re... 20061158
Hepatitis B virus EC50 = 160.0 nM 6.8 Antiviral activity against Hepatitis B virus infected in human HepA2 cells asses... 23465436
Hepatitis B virus EC50 = 160.0 nM 6.8 Antiviral activity against HBV infected in human HepG2.2.15 cells assessed as re... 36709647
Hepatitis B virus EC50 = 1000.0 nM 6.0 Antiviral activity against Hepatitis B virus 24549242
Hepatitis B virus IC50 = 1000.0 nM 6.0 Antiviral activity against HBV infected in human HepG2(2.2.15) cells assessed as... 28383274
Human alphaherpesvirus 1 EC50 = 2000.0 nM 5.7 Effective concentration to inhibit 50% of herpes simplex virus type 1 replicatio... 15658867
Unchecked EC50 = 7300.0 nM 5.14 Effective concentration to inhibit 50% of cytomegalovirus (CMV) replication in a... 15658867
Human alphaherpesvirus 2 EC50 = 35000.0 nM 4.46 Effective concentration to inhibit 50% of herpes simplex virus type 2 replicatio... 15658867

Literature References

PubMed DOI Target Context # Activities
25479041 10.1021/np500508y A2058 9
25479041 10.1021/np500508y Unchecked 5
15658867 10.1021/jm034265a Hepatitis C virus 2
15658867 10.1021/jm034265a Unchecked 2
- 10.1021/np50010a008 Mus musculus 2
23465436 10.1016/j.bmc.2012.11.037 Hepatitis B virus 2
9014350 10.1021/np960513c Aedes aegypti 1
36709647 10.1016/j.ejmech.2023.115128 Hepatitis B virus 1
25479041 10.1021/np500508y NON-PROTEIN TARGET 1
25479041 10.1021/np500508y ADMET 1
24549242 10.1016/j.ejmech.2014.01.046 Hepatitis B virus 1
23465436 10.1016/j.bmc.2012.11.037 ADMET 1
20061158 10.1016/j.bmc.2009.12.038 ADMET 1
20061158 10.1016/j.bmc.2009.12.038 Hepatitis B virus 1
15658867 10.1021/jm034265a Hepatitis B virus 1
9014350 10.1021/np960513c Artemia salina 1
15658867 10.1021/jm034265a MT2 1
15658867 10.1021/jm034265a Human gammaherpesvirus 4 1
15658867 10.1021/jm034265a Human alphaherpesvirus 2 1
15658867 10.1021/jm034265a Human alphaherpesvirus 1 1

Data from ChEMBL 36 via Core Engine