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Compound Detail

CHEMBL1077036

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COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCOC(=O)CCC(NC(=O)c3ccc(NCc4cnc5nc(N)[nH]c(=O)c5n4)cc3)C(=O)O)c(OC)c2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1077036
Phase Preclinical
Structure Type MOL
InChI Key WHGZKSFPZLJAPI-HMMKTVFPSA-N
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

835.8
MW (Da)
3.47
ALogP
16
HBA
6
HBD
284.3
PSA (Ų)
0.03
QED
3
Ro5 Violations
21
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

EC50 2 meas. best 7.11
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 7.16 7.16 69.0 1
Feline coronavirus
CHEMBL612744
 EC50 7.11 7.11 78.0 1
Felid alphaherpesvirus 1
CHEMBL612743
 EC50 6.98 6.98 105.0 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 = 69.0 nM 7.16 Antiviral activity against HIV2 ROD infected in human MT4 cells assessed as prot... 20034711
Feline coronavirus EC50 = 78.0 nM 7.11 Antiviral activity against Feline coronavirus infected in cat CRFK cells assesse... 20034711
Felid alphaherpesvirus 1 EC50 = 105.0 nM 6.98 Antiviral activity against Feline herpesvirus infected in cat CRFK cells assesse... 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 HeLa 3
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 Vesicular stomatitis virus 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 ADMET 2
20034711 10.1016/j.ejmech.2009.12.002 Influenza A virus 2
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 Feline coronavirus 1
20034711 10.1016/j.ejmech.2009.12.002 Punta Toro virus 1
20034711 10.1016/j.ejmech.2009.12.002 Respiratory syncytial virus 1
20034711 10.1016/j.ejmech.2009.12.002 Sindbis virus 1
20034711 10.1016/j.ejmech.2009.12.002 Human alphaherpesvirus 2 1

Data from ChEMBL 36 via Core Engine