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Compound Detail

CHEMBL35179

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O=c1[nH]c(=O)n(COCCO)cc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL35179
Phase Preclinical
Structure Type MOL
InChI Key MNIUNDPUCLSZQM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

231.2
MW (Da)
-1.59
ALogP
7
HBA
2
HBD
127.5
PSA (Ų)
0.36
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H9N3O6
MW 231.16
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.64

Activity Summary

EC50 2 meas. best 4.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis B virus
CHEMBL613497
 EC50 4.37 4.37 43200.0 1
Duck hepatitis B virus
CHEMBL613761
 EC50 4.37 4.37 43200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Duck hepatitis B virus EC50 = 43200.0 nM 4.37 Inhibition of duck HBV transfected in primary duck hepatocytes 16539393
Hepatitis B virus EC50 = 43200.0 nM 4.37 Inhibition of wild type HBV transfected in human hepatoblastoma 2.2.15 cells 16539393

Literature References

PubMed DOI Target Context # Activities
16539393 10.1021/jm058271d Hepatitis B virus 4
6092636 10.1021/jm00377a018 L1210 3
6092636 10.1021/jm00377a018 ADMET 2
16539393 10.1021/jm058271d Duck hepatitis B virus 2
17218105 10.1016/j.bmc.2006.12.032 Mycobacterium tuberculosis 2
16539393 10.1021/jm058271d West Nile virus 1
17218105 10.1016/j.bmc.2006.12.032 Pseudomonas aeruginosa 1
17218105 10.1016/j.bmc.2006.12.032 Salmonella typhimurium 1
17218105 10.1016/j.bmc.2006.12.032 Streptococcus pneumoniae 1
17218105 10.1016/j.bmc.2006.12.032 Bacillus subtilis 1
17218105 10.1016/j.bmc.2006.12.032 Enterococcus faecalis 1
17218105 10.1016/j.bmc.2006.12.032 Staphylococcus epidermidis 1
17218105 10.1016/j.bmc.2006.12.032 Staphylococcus aureus 1
17218105 10.1016/j.bmc.2006.12.032 Mycobacterium avium 1
17341060 10.1021/jm061445m ADMET 1
6092636 10.1021/jm00377a018 Human alphaherpesvirus 1 1
16539393 10.1021/jm058271d Vero 1
16539393 10.1021/jm058271d HepG2 1
6092636 10.1021/jm00377a018 Vesicular stomatitis virus 1
6092636 10.1021/jm00377a018 Vaccinia virus 1

Data from ChEMBL 36 via Core Engine