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Compound Detail

CHEMBL1091258

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O=[N+]([O-])c1ccc(-c2nc3cc(C(F)(F)F)ccc3[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1091258
Phase Preclinical
Structure Type MOL
InChI Key PWSFZFIGZXVJBH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

307.2
MW (Da)
4.16
ALogP
3
HBA
1
HBD
71.8
PSA (Ų)
0.57
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 C14H8F3N3O2
MW 307.23
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.72

Activity Summary

EC50 2 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vaccinia virus
CHEMBL613493
 EC50 5.4 5.4 4000.0 1
Coxsackievirus B2
CHEMBL613202
 EC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vaccinia virus EC50 = 4000.0 nM 5.4 Antiviral activity against Vaccinia virus Elstree-Lister infected in african gre... 20359898
Coxsackievirus B2 EC50 = 12000.0 nM 4.92 Antiviral activity against Human coxsackievirus B2 Ohio-1 infected in african gr... 20359898

Literature References

PubMed DOI Target Context # Activities
20359898 10.1016/j.bmc.2010.02.037 ADMET 2
20359898 10.1016/j.bmc.2010.02.037 Poliovirus 1 1
20359898 10.1016/j.bmc.2010.02.037 Coxsackievirus B2 1
20359898 10.1016/j.bmc.2010.02.037 Yellow fever virus 1
20359898 10.1016/j.bmc.2010.02.037 Bovine viral diarrhea virus 1 1
20359898 10.1016/j.bmc.2010.02.037 Vero 1
20359898 10.1016/j.bmc.2010.02.037 MT4 1
20359898 10.1016/j.bmc.2010.02.037 Vaccinia virus 1
20359898 10.1016/j.bmc.2010.02.037 Respiratory syncytial virus 1
20359898 10.1016/j.bmc.2010.02.037 Human alphaherpesvirus 1 1
20359898 10.1016/j.bmc.2010.02.037 Human immunodeficiency virus 1 1
20359898 10.1016/j.bmc.2010.02.037 Vesicular stomatitis virus 1

Data from ChEMBL 36 via Core Engine