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Compound Detail

CHEMBL3325824

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FC(F)(F)c1ccc2c(c1)nc(Cc1ccccc1)n2C[C@@H]1CCCN2CCCC[C@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3325824
Phase Preclinical
Structure Type MOL
InChI Key VYBKTUUDMDGXLT-SIKLNZKXSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

427.5
MW (Da)
5.91
ALogP
3
HBA
0
HBD
21.1
PSA (Ų)
0.52
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28F3N3
MW 427.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.03

Activity Summary

EC50 2 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coxsackievirus B5
CHEMBL613555
 EC50 5.0 5.0 10000.0 1
Poliovirus 1
CHEMBL613556
 EC50 4.22 4.22 60000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coxsackievirus B5 EC50 = 10000.0 nM 5.0 Antiviral activity against Coxsackievirus B5 infected in african green monkey Ve... 25082514
Poliovirus 1 EC50 = 60000.0 nM 4.22 Antiviral activity against Poliovirus type 1 Sabin strain infected in african gr... 25082514

Literature References

PubMed DOI Target Context # Activities
25082514 10.1016/j.bmc.2014.06.043 ADMET 2
25082514 10.1016/j.bmc.2014.06.043 MT4 1
25082514 10.1016/j.bmc.2014.06.043 Human immunodeficiency virus 1 1
25082514 10.1016/j.bmc.2014.06.043 Bovine viral diarrhea virus 1 1
25082514 10.1016/j.bmc.2014.06.043 NON-PROTEIN TARGET 1
25082514 10.1016/j.bmc.2014.06.043 Yellow fever virus 1
25082514 10.1016/j.bmc.2014.06.043 Reovirus sp. 1
25082514 10.1016/j.bmc.2014.06.043 Coxsackievirus B5 1
25082514 10.1016/j.bmc.2014.06.043 Poliovirus 1 1
25082514 10.1016/j.bmc.2014.06.043 Respiratory syncytial virus 1
25082514 10.1016/j.bmc.2014.06.043 Vesicular stomatitis virus 1
25082514 10.1016/j.bmc.2014.06.043 Vaccinia virus 1
25082514 10.1016/j.bmc.2014.06.043 Human alphaherpesvirus 1 1
25082514 10.1016/j.bmc.2014.06.043 Unchecked 1

Data from ChEMBL 36 via Core Engine