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Compound Detail

CHEMBL3317509

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Nc1c(/N=C/c2ccc(C(F)(F)F)cc2)cc2cccnc2c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3317509
Phase Preclinical
Structure Type MOL
InChI Key RBZOGUKOQMMQQR-PGGKNCGUSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

349.7
MW (Da)
5.24
ALogP
3
HBA
1
HBD
51.3
PSA (Ų)
0.51
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H11ClF3N3
MW 349.74
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.26

Activity Summary

EC50 4 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.92 4.885 12000.0 2
Coxsackievirus B5
CHEMBL613555
 EC50 4.54 4.54 29000.0 1
Human poliovirus 1 strain Sabin
CHEMBL2366966
 EC50 4.24 4.24 57000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 12000.0 nM 4.92 Antiviral activity against Human respiratory syncytial virus A2 ATCC VR-1540 inf... 25014745
NON-PROTEIN TARGET EC50 = 14000.0 nM 4.85 Antiviral activity against Bovine viral diarrhea virus 1-NADL ATCC VR-534 infect... 25014745
Coxsackievirus B5 EC50 = 29000.0 nM 4.54 Antiviral activity against Coxsackievirus B5 Faulkner (ATCC VR-185) infected in ... 25014745
Human poliovirus 1 strain Sabin EC50 = 57000.0 nM 4.24 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