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Compound Detail

CHEMBL2420193

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Nc1nc(CC(O)c2ccc(Cl)cc2)c(Br)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2420193
Phase Preclinical
Structure Type MOL
InChI Key OHERLKWBOVKZCV-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

344.6
MW (Da)
2.04
ALogP
4
HBA
3
HBD
92.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H11BrClN3O2
MW 344.60
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.31

Activity Summary

EC50 5 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 4.0 4.0 100000.0 2
Cytomegalovirus
CHEMBL613134
 EC50 4.0 4.0 100000.0 2

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 = 100000.0 nM 4.0 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 Davis infected in human HEL cells ass... 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