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Compound Detail

CHEMBL3736087

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[O-][n+]1c2cc(C(F)(F)F)ccc2nn1-c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3736087
Phase Preclinical
Structure Type MOL
InChI Key SWARWGABPWOPJB-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

295.2
MW (Da)
2.38
ALogP
4
HBA
1
HBD
65.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H8F3N3O2
MW 295.22
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.81

Activity Summary

EC50 2 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human orthopneumovirus
CHEMBL613127
 EC50 4.4 4.4 40000.0 1
Coxsackievirus B5
CHEMBL613555
 EC50 4.12 4.12 75000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human orthopneumovirus EC50 = 40000.0 nM 4.4 Antiviral activity against human RSV infected in african green monkey Vero76 cel... 26443549
Coxsackievirus B5 EC50 = 75000.0 nM 4.12 Antiviral activity against human CVB5 infected in african green monkey Vero76 ce... 26443549

Literature References

PubMed DOI Target Context # Activities
26443549 10.1016/j.bmc.2015.09.035 ADMET 3
26443549 10.1016/j.bmc.2015.09.035 Unchecked 2
26443549 10.1016/j.bmc.2015.09.035 MT4 1
26443549 10.1016/j.bmc.2015.09.035 Bovine viral diarrhea virus 1 1
26443549 10.1016/j.bmc.2015.09.035 Yellow fever virus 1
26443549 10.1016/j.bmc.2015.09.035 NON-PROTEIN TARGET 1
26443549 10.1016/j.bmc.2015.09.035 Coxsackievirus B5 1
26443549 10.1016/j.bmc.2015.09.035 Human orthopneumovirus 1
26443549 10.1016/j.bmc.2015.09.035 Poliovirus 1 1
26443549 10.1016/j.bmc.2015.09.035 Human immunodeficiency virus 1 1
26443549 10.1016/j.bmc.2015.09.035 dengue virus type 2 1
26443549 10.1016/j.bmc.2015.09.035 West Nile virus 1
26443549 10.1016/j.bmc.2015.09.035 Human alphaherpesvirus 1 1
26443549 10.1016/j.bmc.2015.09.035 Vesicular stomatitis virus 1
26443549 10.1016/j.bmc.2015.09.035 Vaccinia virus 1

Data from ChEMBL 36 via Core Engine