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Compound Detail

CHEMBL1089893

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O=[N+]([O-])c1ccc(-c2nc3cc(C(F)(F)F)ccc3n2C2CCCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1089893
Phase Preclinical
Structure Type MOL
InChI Key MWMGVDKBGJRNSO-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

389.4
MW (Da)
6.14
ALogP
4
HBA
0
HBD
61.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18F3N3O2
MW 389.38
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.54

Activity Summary

EC50 3 meas. best 4.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coxsackievirus B2
CHEMBL613202
 EC50 4.35 4.35 45000.0 1
Bovine viral diarrhea virus 1
CHEMBL612571
 EC50 4.22 4.22 60000.0 1
Vaccinia virus
CHEMBL613493
 EC50 4.06 4.06 87000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coxsackievirus B2 EC50 = 45000.0 nM 4.35 Antiviral activity against Human coxsackievirus B2 Ohio-1 infected in african gr... 20359898
Bovine viral diarrhea virus 1 EC50 = 60000.0 nM 4.22 Antiviral activity against Bovine viral diarrhea virus NADL infected in MDBK cel... 20359898
Vaccinia virus EC50 = 87000.0 nM 4.06 Antiviral activity against Vaccinia virus Elstree-Lister infected in african gre... 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