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Compound Detail

CHEMBL1093906

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O=C(CN1CCOCC1)Nc1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1093906
Phase Preclinical
Structure Type MOL
InChI Key LVMFQWIGMYGYMO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

405.3
MW (Da)
3.81
ALogP
4
HBA
2
HBD
70.2
PSA (Ų)
0.69
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 C19H18Cl2N4O2
MW 405.29
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -2.04

Activity Summary

EC50 2 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bovine viral diarrhea virus 1
CHEMBL612571
 EC50 5.62 5.62 2400.0 1
Coxsackievirus B2
CHEMBL613202
 EC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bovine viral diarrhea virus 1 EC50 = 2400.0 nM 5.62 Antiviral activity against Bovine viral diarrhea virus NADL infected in MDBK cel... 20359898
Coxsackievirus B2 EC50 = 13000.0 nM 4.89 Antiviral activity against Human coxsackievirus B2 Ohio-1 infected in african gr... 20359898

Literature References

PubMed DOI Target Context # Activities
20359898 10.1016/j.bmc.2010.02.037 ADMET 4
20359898 10.1016/j.bmc.2010.02.037 Coxsackievirus B2 2
20359898 10.1016/j.bmc.2010.02.037 Yellow fever virus 2
20359898 10.1016/j.bmc.2010.02.037 Bovine viral diarrhea virus 1 2
20359898 10.1016/j.bmc.2010.02.037 Vero 2
20359898 10.1016/j.bmc.2010.02.037 MT4 2
20359898 10.1016/j.bmc.2010.02.037 Poliovirus 1 2
20359898 10.1016/j.bmc.2010.02.037 Human alphaherpesvirus 1 2
20359898 10.1016/j.bmc.2010.02.037 Unchecked 2
20359898 10.1016/j.bmc.2010.02.037 Human immunodeficiency virus 1 2
20359898 10.1016/j.bmc.2010.02.037 Vesicular stomatitis virus 2

Data from ChEMBL 36 via Core Engine