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Compound Detail

CHEMBL3409786

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O=C(NCCCCN(CCCNC(=O)c1ccc(O)c(O)c1O)C(=O)c1ccc(O)c(O)c1O)c1ccc(O)c(O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3409786
Phase Preclinical
Structure Type MOL
InChI Key CCQQAYAKTXSZHK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

601.6
MW (Da)
1.51
ALogP
12
HBA
11
HBD
260.6
PSA (Ų)
0.10
QED
3
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31N3O12
MW 601.57
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness -0.35

Activity Summary

EC50 2 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.58 5.58 2600.0 1
Hepatitis C virus
CHEMBL379
 EC50 4.47 4.47 34000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 2600.0 nM 5.58 Antiviral activity against HIV1 3B infected in human CEM cells assessed as reduc... 25617695
Hepatitis C virus EC50 = 34000.0 nM 4.47 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 Respiratory syncytial virus 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 respirovirus 3 1
25617695 10.1016/j.ejmech.2015.01.033 Human immunodeficiency virus 1 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 Unchecked 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