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Compound Detail

CHEMBL2420192

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CC(C)(O)Cc1nc(N)[nH]c(=O)c1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2420192
Phase Preclinical
Structure Type MOL
InChI Key YLESACYPDCUJLP-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

262.1
MW (Da)
0.43
ALogP
4
HBA
3
HBD
92.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H12BrN3O2
MW 262.11
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness 0.32

Activity Summary

EC50 4 meas. best 4.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vesicular stomatitis virus
CHEMBL613739
 EC50 4.35 4.35 45000.0 1
Human alphaherpesvirus 3
CHEMBL613132
 EC50 4.1 4.05 79500.0 2
Cytomegalovirus
CHEMBL613134
 EC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vesicular stomatitis virus EC50 = 45000.0 nM 4.35 Antiviral activity against Vesicular stomatitis virus infected in human HeLa cel... 23911856
Human alphaherpesvirus 3 EC50 = 79500.0 nM 4.1 Antiviral activity against thymidine kinase negative Varicella-zoster virus 07-1... 23911856
Human alphaherpesvirus 3 EC50 = 100000.0 nM 4.0 Antiviral activity against thymidine kinase positive Varicella-zoster virus OKA ... 23911856
Cytomegalovirus EC50 = 100000.0 nM 4.0 Antiviral activity against Cytomegalovirus AD-169 infected in human HEL cells as... 23911856

Literature References

PubMed DOI Target Context # Activities
23911856 10.1016/j.ejmech.2013.06.036 Cytomegalovirus 2
23911856 10.1016/j.ejmech.2013.06.036 Vesicular stomatitis virus 2
23911856 10.1016/j.ejmech.2013.06.036 Human alphaherpesvirus 3 2
23911856 10.1016/j.ejmech.2013.06.036 Influenza A virus 2
23911856 10.1016/j.ejmech.2013.06.036 Coxsackievirus B4 2
23911856 10.1016/j.ejmech.2013.06.036 Human alphaherpesvirus 1 2
23911856 10.1016/j.ejmech.2013.06.036 HEL 1
23911856 10.1016/j.ejmech.2013.06.036 ADMET 1
23911856 10.1016/j.ejmech.2013.06.036 HeLa 1
23911856 10.1016/j.ejmech.2013.06.036 Vero 1
23911856 10.1016/j.ejmech.2013.06.036 MDCK 1
23911856 10.1016/j.ejmech.2013.06.036 Feline coronavirus 1
23911856 10.1016/j.ejmech.2013.06.036 Felid alphaherpesvirus 1 1
23911856 10.1016/j.ejmech.2013.06.036 Human alphaherpesvirus 2 1
23911856 10.1016/j.ejmech.2013.06.036 Vaccinia virus 1
23911856 10.1016/j.ejmech.2013.06.036 Respiratory syncytial virus 1
23911856 10.1016/j.ejmech.2013.06.036 Human respirovirus 3 1
23911856 10.1016/j.ejmech.2013.06.036 Mammalian orthoreovirus 1 1
23911856 10.1016/j.ejmech.2013.06.036 Sindbis virus 1
23911856 10.1016/j.ejmech.2013.06.036 Punta Toro virus 1

Data from ChEMBL 36 via Core Engine