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Compound Detail

CHEMBL517807

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C(/N=N/c1ccccc1)=C1/CCCN1Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL517807
Phase Preclinical
Structure Type MOL
InChI Key RQOKBPJLWISMME-XNQDBEFJSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

277.4
MW (Da)
4.91
ALogP
3
HBA
0
HBD
28.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19N3
MW 277.37
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.74

Activity Summary

EC50 2 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coxsackievirus B2
CHEMBL613202
 EC50 4.8 4.8 16000.0 1
Respiratory syncytial virus
CHEMBL612679
 EC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coxsackievirus B2 EC50 = 16000.0 nM 4.8 Antiviral activity against CVB2 infected in Vero76 cells assessed as reduction i... 18760610
Respiratory syncytial virus EC50 = 30000.0 nM 4.52 Antiviral activity against RSV infected in Vero76 cells assessed as reduction in... 18760610

Literature References

PubMed DOI Target Context # Activities
18760610 10.1016/j.bmc.2008.08.028 ADMET 2
18760610 10.1016/j.bmc.2008.08.028 Vaccinia virus 1
18760610 10.1016/j.bmc.2008.08.028 Vesicular stomatitis virus 1
18760610 10.1016/j.bmc.2008.08.028 MT4 1
18760610 10.1016/j.bmc.2008.08.028 Bovine viral diarrhea virus 1 1
18760610 10.1016/j.bmc.2008.08.028 Yellow fever virus 1
18760610 10.1016/j.bmc.2008.08.028 Vero 1
18760610 10.1016/j.bmc.2008.08.028 Coxsackievirus B2 1
18760610 10.1016/j.bmc.2008.08.028 Respiratory syncytial virus 1
18760610 10.1016/j.bmc.2008.08.028 Poliovirus 1 1
18760610 10.1016/j.bmc.2008.08.028 Human immunodeficiency virus 1 1
20638852 10.1016/j.bmc.2010.06.065 Bovine viral diarrhea virus 1 1

Data from ChEMBL 36 via Core Engine