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Compound Detail

CHEMBL478881

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Cc1ccc(/N=N/C=C2\CCCN2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL478881
Phase Preclinical
Structure Type MOL
InChI Key ZMPDRXJGDMAOBH-HFEXRDJISA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

215.3
MW (Da)
3.65
ALogP
3
HBA
0
HBD
28.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H17N3
MW 215.30
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.72

Activity Summary

EC50 3 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bovine viral diarrhea virus 1
CHEMBL612571
 EC50 4.7 4.7 20000.0 2
Coxsackievirus B2
CHEMBL613202
 EC50 4.22 4.22 60000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bovine viral diarrhea virus 1 EC50 = 20000.0 nM 4.7 Antiviral activity against BVDV infected in MDBK cells assessed as protection ag... 18760610
Bovine viral diarrhea virus 1 EC50 = 20000.0 nM 4.7 Antiviral activity against BVDV infected in MDCK cells assessed as inhibition of... 20638852
Coxsackievirus B2 EC50 = 60000.0 nM 4.22 Antiviral activity against CVB2 infected in Vero76 cells assessed as reduction i... 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