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Compound Detail

CHEMBL1077034

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COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)c(OC)c2)ccc1OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1077034
Phase Preclinical
Structure Type MOL
InChI Key CQIJETJUTKEXTI-SXEJJKMQSA-N
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

1035.2
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C61H58N6O10
MW 1035.17

Activity Summary

IC50 2 meas. best 7.03
EC50 1 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vesicular stomatitis virus
CHEMBL613739
 EC50 7.96 7.96 11.0 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 7.03 7.03 94.0 1
Human immunodeficiency virus 2
CHEMBL380
 IC50 6.97 6.97 107.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vesicular stomatitis virus EC50 = 11.0 nM 7.96 Antiviral activity against VSV infected in human HeLa cells assessed as protecti... 20034711
Human immunodeficiency virus 1 IC50 = 94.0 nM 7.03 Antiviral activity against HIV1 3B-infected in human MT4 cells assessed as prote... 20034711
Human immunodeficiency virus 2 IC50 = 107.0 nM 6.97 Antiviral activity against HIV2 ROD infected in human MT4 cells assessed as prot... 20034711

Literature References

PubMed DOI Target Context # Activities
20034711 10.1016/j.ejmech.2009.12.002 HEL 5
20034711 10.1016/j.ejmech.2009.12.002 Vero 5
20034711 10.1016/j.ejmech.2009.12.002 MDCK 3
20034711 10.1016/j.ejmech.2009.12.002 ADMET 3
20034711 10.1016/j.ejmech.2009.12.002 HeLa 3
20034711 10.1016/j.ejmech.2009.12.002 Vesicular stomatitis virus 2
20034711 10.1016/j.ejmech.2009.12.002 Coxsackievirus B4 2
20034711 10.1016/j.ejmech.2009.12.002 Human alphaherpesvirus 1 2
20034711 10.1016/j.ejmech.2009.12.002 Unchecked 2
20034711 10.1016/j.ejmech.2009.12.002 MT4 2
20034711 10.1016/j.ejmech.2009.12.002 Influenza A virus 2
20034711 10.1016/j.ejmech.2009.12.002 No relevant target 1
20034711 10.1016/j.ejmech.2009.12.002 Influenza B virus 1
20034711 10.1016/j.ejmech.2009.12.002 Human immunodeficiency virus 1 1
20034711 10.1016/j.ejmech.2009.12.002 Human immunodeficiency virus 2 1
20034711 10.1016/j.ejmech.2009.12.002 Felid alphaherpesvirus 1 1
20034711 10.1016/j.ejmech.2009.12.002 Streptococcus viridans 1
20034711 10.1016/j.ejmech.2009.12.002 Escherichia coli 1
20034711 10.1016/j.ejmech.2009.12.002 Sindbis virus 1
20034711 10.1016/j.ejmech.2009.12.002 Feline coronavirus 1

Data from ChEMBL 36 via Core Engine