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Compound Detail

CHEMBL209918

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O=[N+]([O-])c1ccccc1-c1nc2ccccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL209918
Phase Preclinical
Structure Type MOL
InChI Key QJPPXVVTXDVWAF-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

239.2
MW (Da)
3.14
ALogP
3
HBA
1
HBD
71.8
PSA (Ų)
0.55
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 C13H9N3O2
MW 239.23
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -1.30

Activity Summary

IC50 2 meas. best 4.11
EC50 1 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Respiratory syncytial virus
CHEMBL612679
 EC50 4.4 4.4 40000.0 1
Rattus norvegicus
CHEMBL376
 IC50 4.11 4.11 78600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Respiratory syncytial virus EC50 = 40000.0 nM 4.4 Antiviral activity against RSV A2 infected in african green monkey Vero cells af... 20359898
Rattus norvegicus IC50 = 78600.0 nM 4.11 Spasmolytic activity in Wistar rat ileum 16784847

Literature References

PubMed DOI Target Context # Activities
18657978 10.1016/j.bmc.2008.07.021 No relevant target 3
16784847 10.1016/j.bmcl.2006.05.082 Rattus norvegicus 3
20359898 10.1016/j.bmc.2010.02.037 ADMET 2
18657978 10.1016/j.bmc.2008.07.021 ADMET 2
18657978 10.1016/j.bmc.2008.07.021 Trypanosoma cruzi 2
20359898 10.1016/j.bmc.2010.02.037 Poliovirus 1 1
- 10.1007/s00044-012-0375-5 Leishmania major 1
20359898 10.1016/j.bmc.2010.02.037 Human alphaherpesvirus 1 1
20359898 10.1016/j.bmc.2010.02.037 Respiratory syncytial virus 1
20359898 10.1016/j.bmc.2010.02.037 Vaccinia virus 1
20359898 10.1016/j.bmc.2010.02.037 MT4 1
20359898 10.1016/j.bmc.2010.02.037 Vero 1
20359898 10.1016/j.bmc.2010.02.037 Bovine viral diarrhea virus 1 1
20359898 10.1016/j.bmc.2010.02.037 Yellow fever virus 1
20359898 10.1016/j.bmc.2010.02.037 Coxsackievirus B2 1
18657885 10.1016/j.ejmech.2008.06.009 No relevant target 1
18657885 10.1016/j.ejmech.2008.06.009 Aspergillus niger 1
18657885 10.1016/j.ejmech.2008.06.009 Candida albicans 1
18657885 10.1016/j.ejmech.2008.06.009 Escherichia coli 1
18657885 10.1016/j.ejmech.2008.06.009 Bacillus subtilis 1

Data from ChEMBL 36 via Core Engine