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Compound Detail

CHEMBL1077033

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CCCCCCCCCC(=O)Oc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CCCCCCCCC)c(OC)c2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1077033
Phase Preclinical
Structure Type MOL
InChI Key ORQPYPZOTHSPAT-CDTUYSNOSA-N
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

676.9
MW (Da)
10.05
ALogP
8
HBA
0
HBD
105.2
PSA (Ų)
0.03
QED
2
Ro5 Violations
26
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H56O8
MW 676.89
Aromatic Rings 2
Heavy Atoms 49
NP-Likeness 0.32

Activity Summary

IC50 2 meas. best 7.1
EC50 1 meas. best 6.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 2
CHEMBL380
 IC50 7.1 7.1 79.0 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 7.09 7.09 81.0 1
Vesicular stomatitis virus
CHEMBL613739
 EC50 6.83 6.83 147.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 2 IC50 = 79.0 nM 7.1 Antiviral activity against HIV2 ROD infected in human MT4 cells assessed as prot... 20034711
Human immunodeficiency virus 1 IC50 = 81.0 nM 7.09 Antiviral activity against HIV1 3B-infected in human MT4 cells assessed as prote... 20034711
Vesicular stomatitis virus EC50 = 147.0 nM 6.83 Antiviral activity against VSV infected in human HeLa cells assessed as protecti... 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 ADMET 4
20034711 10.1016/j.ejmech.2009.12.002 MDCK 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