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Compound Detail

CHEMBL1332616

ERYTHROSINE
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O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1332616
Name ERYTHROSINE
Phase Preclinical
Structure Type MOL
InChI Key OALHHIHQOFIMEF-UHFFFAOYSA-N
9
Targets
12
Activities
4
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

835.9
MW (Da)
6.08
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.21
QED
2
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H8I4O5
MW 835.89
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.31

Activity Summary

EC50 5 meas. best 6.24
IC50 4 meas. best 5.77
Kd 2 meas. best 6.8
Ki 1 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Flavin reductase (NADPH)
CHEMBL5019
 Kd 6.8 6.8 158.5 2
Yellow fever virus
CHEMBL613731
 EC50 6.24 6.24 570.0 1
Nonstructural protein 3
CHEMBL4523954
 EC50 6.22 6.22 600.0 1
Zika virus
CHEMBL4296612
 EC50 6.21 6.21 620.0 1
West Nile virus
CHEMBL613730
 EC50 6.18 6.18 660.0 1
dengue virus type 2
CHEMBL613966
 EC50 5.92 5.92 1200.0 1
Nonstructural protein 3
CHEMBL4523954
 IC50 5.77 5.77 1700.0 1
Unchecked
CHEMBL612545
 IC50 5.53 5.53 2930.1 1
Choline O-acetyltransferase
CHEMBL4039
 Ki 5.1 5.1 8000.0 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 4.77 4.615 17000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Flavin reductase (NADPH) Kd = 160.0 nM 6.8 Binding affinity to human N-terminal His6-tagged and thrombin cleavage fused BLV... 34957824
Flavin reductase (NADPH) Kd = 158.49 nM 6.8 Binding affinity to human N-terminal His6-tagged and thrombin cleavage fused BLV... 34957824
Yellow fever virus EC50 = 570.0 nM 6.24 Antiviral activity against Yellow fever virus infected in human A549 cells asses... 36657300
Nonstructural protein 3 EC50 = 600.0 nM 6.22 Inhibition of Zika virus NS2B-NS3 protease by cell based assay 31980339
Zika virus EC50 = 620.0 nM 6.21 Antiviral activity against Zika virus Puerto Rico strain PRVABC59 infected in hu... 34458734
West Nile virus EC50 = 660.0 nM 6.18 Antiviral activity against West Nile virus NY99 infected in human A549 cells mea... 34458734
dengue virus type 2 EC50 = 1200.0 nM 5.92 Antiviral activity against DENV2 New Guinea C infected in human A549 cells measu... 34458734
Nonstructural protein 3 IC50 = 1700.0 nM 5.77 Inhibition of Zika virus NS2B-NS3 protease 31980339
Unchecked IC50 = 2930.1 nM 5.53 PubChem BioAssay. GLP1 secretion from STC-1 cells-IC50. (Class of assay: confi... -
Choline O-acetyltransferase Ki = 8000.0 nM 5.1 Inhibition of choline acetyltransferase isolated from squid head ganglia 7310833
Cyclin-dependent kinase 2 IC50 = 17000.0 nM 4.77 Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CD... 36701569
Cyclin-dependent kinase 2 IC50 = 35000.0 nM 4.46 Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CD... 36701569

Literature References

PubMed DOI Target Context # Activities
34957824 10.1021/acs.jmedchem.1c01664 Flavin reductase (NADPH) 5
36701569 10.1021/acs.jmedchem.2c01731 Cyclin-dependent kinase 2 3
31980339 10.1016/j.bmcl.2020.126965 Nonstructural protein 3 2
7310833 10.1021/jm00144a035 Choline O-acetyltransferase 1
29024591 10.1021/acs.jmedchem.7b01154 CD40-CD40L 1
34458734 10.1039/D1MD00080B dengue virus type 2 1
34458734 10.1039/D1MD00080B Zika virus 1
34458734 10.1039/D1MD00080B West Nile virus 1
36657300 10.1016/j.ejmech.2023.115117 Yellow fever virus 1
36657300 10.1016/j.ejmech.2023.115117 ADMET 1

Data from ChEMBL 36 via Core Engine