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Compound Detail

CHEMBL3409776

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O=C(NCCCCCCCCCCCCNC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3409776
Phase Preclinical
Structure Type MOL
InChI Key KXWSFIAQJCNMMT-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

504.6
MW (Da)
3.98
ALogP
8
HBA
8
HBD
179.6
PSA (Ų)
0.13
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H36N2O8
MW 504.58
Aromatic Rings 2
Heavy Atoms 36

Activity Summary

EC50 3 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 4.72 4.72 19000.0 1
Human immunodeficiency virus 2
CHEMBL380
 EC50 4.58 4.58 26000.0 1
Hepatitis C virus
CHEMBL379
 EC50 4.57 4.57 27000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 19000.0 nM 4.72 Antiviral activity against HIV1 3B infected in human CEM cells assessed as reduc... 25617695
Human immunodeficiency virus 2 EC50 = 26000.0 nM 4.58 Antiviral activity against HIV2 ROD infected in human CEM cells assessed as redu... 25617695
Hepatitis C virus EC50 = 27000.0 nM 4.57 Antiviral activity against HCV genotype 1b I389luc-ubi-neo/NS3-3'/5.1 replicons ... 25617695

Literature References

PubMed DOI Target Context # Activities
25617695 10.1016/j.ejmech.2015.01.033 Hepatitis C virus 2
25617695 10.1016/j.ejmech.2015.01.033 Human respirovirus 3 1
25617695 10.1016/j.ejmech.2015.01.033 NON-PROTEIN TARGET 1
25617695 10.1016/j.ejmech.2015.01.033 Felid alphaherpesvirus 1 1
25617695 10.1016/j.ejmech.2015.01.033 Feline coronavirus 1
25617695 10.1016/j.ejmech.2015.01.033 Punta Toro virus 1
25617695 10.1016/j.ejmech.2015.01.033 Influenza A virus 1
25617695 10.1016/j.ejmech.2015.01.033 Influenza A virus H3N2 1
25617695 10.1016/j.ejmech.2015.01.033 Sindbis virus 1
25617695 10.1016/j.ejmech.2015.01.033 Reovirus sp. 1
25617695 10.1016/j.ejmech.2015.01.033 Human immunodeficiency virus 1 1
25617695 10.1016/j.ejmech.2015.01.033 Respiratory syncytial virus 1
25617695 10.1016/j.ejmech.2015.01.033 Coxsackievirus B4 1
25617695 10.1016/j.ejmech.2015.01.033 Vesicular stomatitis virus 1
25617695 10.1016/j.ejmech.2015.01.033 Vaccinia virus 1
25617695 10.1016/j.ejmech.2015.01.033 ADMET 1
25617695 10.1016/j.ejmech.2015.01.033 CCRF-CEM 1
25617695 10.1016/j.ejmech.2015.01.033 Human immunodeficiency virus 2 1

Data from ChEMBL 36 via Core Engine