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Compound Detail

CHEMBL470987

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CN1C=C(/N=N/c2ccc(Cl)c(Cl)c2)CCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL470987
Phase Preclinical
Structure Type MOL
InChI Key QSHVNTSIEHTZMQ-FOCLMDBBSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

270.2
MW (Da)
4.64
ALogP
3
HBA
0
HBD
28.0
PSA (Ų)
0.72
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 C12H13Cl2N3
MW 270.16
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.99

Activity Summary

EC50 3 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bovine viral diarrhea virus 1
CHEMBL612571
 EC50 5.16 5.16 7000.0 2
Coxsackievirus B2
CHEMBL613202
 EC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bovine viral diarrhea virus 1 EC50 = 7000.0 nM 5.16 Antiviral activity against BVDV infected in MDBK cells assessed as protection ag... 18760610
Bovine viral diarrhea virus 1 EC50 = 7000.0 nM 5.16 Antiviral activity against BVDV infected in MDCK cells assessed as inhibition of... 20638852
Coxsackievirus B2 EC50 = 14000.0 nM 4.85 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