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Compound Detail

CHEMBL127655

4-NITROQUINOLINE-1-OXIDE
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O=[N+]([O-])c1cc[n+]([O-])c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL127655
Name 4-NITROQUINOLINE-1-OXIDE
Phase Preclinical
Structure Type MOL
InChI Key YHQDZJICGQWFHK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

190.2
MW (Da)
1.38
ALogP
3
HBA
0
HBD
70.1
PSA (Ų)
0.29
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C9H6N2O3
MW 190.16
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -0.49

Activity Summary

IC50 1 meas. best 9.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CHO-AA8
CHEMBL614555
 IC50 9.48 9.48 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CHO-AA8 IC50 = 0.33 nM 9.48 Inhibitory activity of compound for AA8 cells to reduce cell density by 50% (exp... 2909741

Literature References

PubMed DOI Target Context # Activities
33129592 10.1016/j.ejmech.2020.112919 ADMET 6
30590258 10.1016/j.ejmech.2018.12.029 ADMET 6
18341274 10.1021/jm701435h Salmonella typhimurium 4
26988801 10.1016/j.bmc.2016.03.006 Vibrio harveyi 4
2909741 10.1021/jm00121a007 Unchecked 3
- 10.1007/s00044-007-9005-z Bacillus subtilis 3
21353728 10.1016/j.ejmech.2011.01.071 Lymphocyte 2
20739103 10.1016/j.ejmech.2010.07.050 Saccharomyces cerevisiae 2
25891104 10.1016/j.bmcl.2015.03.085 Bacillus subtilis 2
33347317 10.1021/acs.jmedchem.0c01374 ADMET 2
26241874 10.1016/j.ejmech.2015.07.017 Vibrio harveyi 2
20739103 10.1016/j.ejmech.2010.07.050 Unchecked 2
19261478 10.1016/j.bmc.2009.02.018 ADMET 2
28797771 10.1016/j.bmc.2017.07.058 ADMET 2
31881489 10.1016/j.ejmech.2019.112007 ADMET 2
32147358 10.1016/j.bmcl.2020.127062 ADMET 2
19015352 10.1128/aac.01095-08 ATP binding cassette transporter Abc1p 1
22542015 10.1016/j.bmcl.2012.04.010 Salmonella typhimurium 1
102791 10.1021/jm00208a001 Mus musculus 1
102791 10.1021/jm00208a001 No relevant target 1

Data from ChEMBL 36 via Core Engine