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Compound Detail

CHEMBL3317511

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Nc1c(/N=C/c2ccc(C(F)(F)F)c([N+](=O)[O-])c2)cc2cccnc2c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3317511
Phase Preclinical
Structure Type MOL
InChI Key BINLLJWSGNDLAX-KTZMUZOWSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

394.7
MW (Da)
5.15
ALogP
5
HBA
1
HBD
94.4
PSA (Ų)
0.29
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 C17H10ClF3N4O2
MW 394.74
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.31

Activity Summary

EC50 3 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.96 4.96 11000.0 1
Coxsackievirus B5
CHEMBL613555
 EC50 4.8 4.8 16000.0 1
Human poliovirus 1 strain Sabin
CHEMBL2366966
 EC50 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 11000.0 nM 4.96 Antiviral activity against Bovine viral diarrhea virus 1-NADL ATCC VR-534 infect... 25014745
Coxsackievirus B5 EC50 = 16000.0 nM 4.8 Antiviral activity against Coxsackievirus B5 Faulkner (ATCC VR-185) infected in ... 25014745
Human poliovirus 1 strain Sabin EC50 = 22000.0 nM 4.66 Antiviral activity against Poliovirus 1 strain Sabin ATCC VR-1562 infected in Ve... 25014745

Literature References

PubMed DOI Target Context # Activities
25014745 10.1016/j.ejmech.2014.07.011 NON-PROTEIN TARGET 4
25014745 10.1016/j.ejmech.2014.07.011 ADMET 3
25014745 10.1016/j.ejmech.2014.07.011 MT4 1
25014745 10.1016/j.ejmech.2014.07.011 Human immunodeficiency virus 1 1
25014745 10.1016/j.ejmech.2014.07.011 Yellow fever virus 1
25014745 10.1016/j.ejmech.2014.07.011 Coxsackievirus B5 1
25014745 10.1016/j.ejmech.2014.07.011 Human poliovirus 1 strain Sabin 1
25014745 10.1016/j.ejmech.2014.07.011 Vesicular stomatitis Indiana virus 1
25014745 10.1016/j.ejmech.2014.07.011 Human alphaherpesvirus 1 1

Data from ChEMBL 36 via Core Engine