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Compound Detail

CHEMBL60350

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

Basic Information

ChEMBL ID CHEMBL60350
Phase Preclinical
Structure Type MOL
InChI Key UMVKGIFAQHIGKN-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

420.4
MW (Da)
1.64
ALogP
8
HBA
8
HBD
179.6
PSA (Ų)
0.22
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N2O8
MW 420.42
Aromatic Rings 2
Heavy Atoms 30

Activity Summary

EC50 1 meas. best 4.96
Ki 1 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 4.96 4.96 11000.0 1
Catechol O-methyltransferase
CHEMBL2176837
 Ki 4.46 4.46 35000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 11000.0 nM 4.96 Antiviral activity against HCV genotype 1b I389luc-ubi-neo/NS3-3'/5.1 replicons ... 25617695
Catechol O-methyltransferase Ki = 35000.0 nM 4.46 In vitro inhibitory activity against Catechol-O-methyltransferase from porcine l... 9207944

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
9207944 10.1021/jm9605187 Catechol O-methyltransferase 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
25617695 10.1016/j.ejmech.2015.01.033 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine