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Compound Detail

CHEMBL1077035

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COc1cc(/C=C/C(=O)C(CCOC(=O)CCC(NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1077035
Phase Preclinical
Structure Type MOL
InChI Key FETDACDCZGDSKG-VMUJYBKFSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

835.8
MW (Da)
3.41
ALogP
16
HBA
7
HBD
295.3
PSA (Ų)
0.03
QED
3
Ro5 Violations
20
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H41N7O12
MW 835.83
Aromatic Rings 5
Heavy Atoms 61
NP-Likeness 0.05

Activity Summary

IC50 2 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 7.2 7.2 63.0 1
Human immunodeficiency virus 2
CHEMBL380
 IC50 7.19 7.19 65.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 63.0 nM 7.2 Antiviral activity against HIV1 3B-infected in human MT4 cells assessed as prote... 20034711
Human immunodeficiency virus 2 IC50 = 65.0 nM 7.19 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 Vero 5
20034711 10.1016/j.ejmech.2009.12.002 HEL 5
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 ADMET 2
20034711 10.1016/j.ejmech.2009.12.002 Vesicular stomatitis virus 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 Coxsackievirus B4 2
20034711 10.1016/j.ejmech.2009.12.002 Influenza B virus 1
20034711 10.1016/j.ejmech.2009.12.002 Sindbis 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 Feline coronavirus 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 Mammalian orthoreovirus 1 1

Data from ChEMBL 36 via Core Engine