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Compound Detail

CHEMBL2420195

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Cc1cc(C)c(/C=C/c2nc(N)[nH]c(=O)c2Br)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2420195
Phase Preclinical
Structure Type MOL
InChI Key JSRSNPFMSOHBOS-SNAWJCMRSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

334.2
MW (Da)
3.21
ALogP
3
HBA
2
HBD
71.8
PSA (Ų)
0.89
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 C15H16BrN3O
MW 334.22
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.08

Activity Summary

EC50 5 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Felid alphaherpesvirus 1
CHEMBL612743
 EC50 5.82 5.82 1500.0 1
Human alphaherpesvirus 3
CHEMBL613132
 EC50 5.6 5.44 2500.0 2
Cytomegalovirus
CHEMBL613134
 EC50 5.05 5.005 8900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Felid alphaherpesvirus 1 EC50 = 1500.0 nM 5.82 Antiviral activity against Feline Herpes virus infected in cat CRFK cells assess... 23911856
Human alphaherpesvirus 3 EC50 = 2500.0 nM 5.6 Antiviral activity against thymidine kinase positive Varicella-zoster virus OKA ... 23911856
Human alphaherpesvirus 3 EC50 = 5300.0 nM 5.28 Antiviral activity against thymidine kinase negative Varicella-zoster virus 07-1... 23911856
Cytomegalovirus EC50 = 8900.0 nM 5.05 Antiviral activity against Cytomegalovirus Davis infected in human HEL cells ass... 23911856
Cytomegalovirus EC50 = 11000.0 nM 4.96 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 Human alphaherpesvirus 3 2
23911856 10.1016/j.ejmech.2013.06.036 Human alphaherpesvirus 1 2
23911856 10.1016/j.ejmech.2013.06.036 Influenza A virus 2
23911856 10.1016/j.ejmech.2013.06.036 Vesicular stomatitis virus 2
23911856 10.1016/j.ejmech.2013.06.036 Coxsackievirus B4 2
23911856 10.1016/j.ejmech.2013.06.036 MDCK 1
23911856 10.1016/j.ejmech.2013.06.036 HEL 1
23911856 10.1016/j.ejmech.2013.06.036 Feline coronavirus 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
23911856 10.1016/j.ejmech.2013.06.036 Influenza B virus 1
23911856 10.1016/j.ejmech.2013.06.036 Felid alphaherpesvirus 1 1
23911856 10.1016/j.ejmech.2013.06.036 ADMET 1
23911856 10.1016/j.ejmech.2013.06.036 HeLa 1

Data from ChEMBL 36 via Core Engine