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Compound Detail

CHEMBL3325951

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FC(F)(F)c1ccc2c(c1)nc(CC1=CCCC1)n2C[C@@H]1CCCN2CCCC[C@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3325951
Phase Preclinical
Structure Type MOL
InChI Key GRJAVIPYBIICTR-GHTZIAJQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
5.97
ALogP
3
HBA
0
HBD
21.1
PSA (Ų)
0.57
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 C24H30F3N3
MW 417.52
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.89

Activity Summary

EC50 1 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 1
CHEMBL377
 EC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 1 EC50 = 30000.0 nM 4.52 Antiviral activity against HSV1 infected in african green monkey Vero 76 cells a... 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

Data from ChEMBL 36 via Core Engine