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Compound Detail

CHEMBL247378

7-NITROINDAZOLE
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O=[N+]([O-])c1cccc2cn[nH]c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL247378
Name 7-NITROINDAZOLE
Phase Preclinical
Structure Type MOL
InChI Key PQCAUHUKTBHUSA-UHFFFAOYSA-N
9
Targets
26
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

163.1
MW (Da)
1.47
ALogP
3
HBA
1
HBD
71.8
PSA (Ų)
0.51
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 C7H5N3O2
MW 163.14
Aromatic Rings 2
Heavy Atoms 12
NP-Likeness -2.18

Activity Summary

IC50 24 meas. best 6.96
EC50 2 meas. best 4.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nitric oxide synthase 1
CHEMBL3048
 IC50 6.96 5.6886 110.0 7
Unchecked
CHEMBL612545
 IC50 6.96 6.0233 111.0 3
Nitric oxide synthase 3
CHEMBL1075230
 IC50 6.16 6.16 700.0 1
Nitric oxide synthase 1
CHEMBL3568
 IC50 6.15 5.7633 710.0 3
Nitric oxide synthase 3
CHEMBL4803
 IC50 5.72 5.2533 1890.0 3
Nitric oxide synthase, inducible
CHEMBL4481
 IC50 5.24 4.93 5800.0 2
Nitric oxide synthase, inducible
CHEMBL3464
 IC50 4.7 4.4667 20000.0 3
Nitric oxide synthase 3
CHEMBL4802
 IC50 4.46 4.425 35000.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.12 4.12 76300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 111.0 nM 6.96 Inhibition of NOS in Sprague-Dawley rat brain by oxyhaemoglobin assay 18805011
Nitric oxide synthase 1 IC50 = 110.0 nM 6.96 Inhibition of nNOS in Sprague-Dawley rat brain homogenates assessed as conversio... 21665485
Nitric oxide synthase 1 IC50 = 600.0 nM 6.22 Inhibition of rat neuronal NOS 17395463
Nitric oxide synthase 3 IC50 = 700.0 nM 6.16 Inhibition of nNOS in Wistar rat cortical homogenates incubated for 30 mins 30851693
Nitric oxide synthase 1 IC50 = 710.0 nM 6.15 Inhibition of NOS1 19679481
Unchecked IC50 = 710.0 nM 6.15 Inhibition of NOS (unknown origin) 37931330
Nitric oxide synthase 1 IC50 = 800.0 nM 6.1 In vitro inhibitory concentration against rat cerebellar neuronal nitric oxide s... 11354365
Nitric oxide synthase 3 IC50 = 1890.0 nM 5.72 Inhibitory activity against human endothelial nitric oxide synthase (eNOS) 10498210
Nitric oxide synthase 1 IC50 = 2000.0 nM 5.7 Tested to inhibit the conversion of [3H]L-arginine to [3H]L-citrulline catalyzed... -
Nitric oxide synthase 1 IC50 = 2120.0 nM 5.67 Inhibitory activity against rat neuronal nitric oxide synthase (nNOS) 10498210
Nitric oxide synthase 3 IC50 = 2500.0 nM 5.6 In vitro inhibition of human endothelial nitric oxide synthase 14998342
Nitric oxide synthase 1 IC50 = 2500.0 nM 5.6 In vitro inhibition of human neuronal nitric oxide synthase 14998342
Nitric oxide synthase 1 IC50 = 2870.0 nM 5.54 Inhibitory activity against human neuronal nitric oxide synthase (nNOS) 10498210
Nitric oxide synthase, inducible IC50 = 5800.0 nM 5.24 Inhibition of NOS2 19679481
Unchecked IC50 = 10964.78 nM 4.96 Inhibition of NOS in Sprague-Dawley rat brain by oxyhaemoglobin assay 18805011
Nitric oxide synthase, inducible IC50 = 20000.0 nM 4.7 Tested to inhibit the conversion of [3H]L-arginine to [3H]L-citrulline catalyzed... -
Nitric oxide synthase, inducible IC50 = 24000.0 nM 4.62 Tested to inhibit the conversion of [3H]L-arginine to [3H]L-citrulline catalyzed... -
Nitric oxide synthase 1 IC50 = 25000.0 nM 4.6 Inhibition of rat brain recombinant nNOS 18502134
Nitric oxide synthase 1 IC50 = 27000.0 nM 4.57 Inhibition of rat recombinant nNOS expressed in Saccharomyces cerevisiae assesse... 19144449
Nitric oxide synthase 3 IC50 = 35000.0 nM 4.46 Inhibition of bovine recombinant eNOS 18502134

Literature References

PubMed DOI Target Context # Activities
19144449 10.1016/j.ejmech.2008.12.007 Nitric oxide synthase, inducible 4
19679481 10.1016/j.bmc.2009.07.067 Nitric oxide synthase 1 3
14998342 10.1021/jm030519g Nitric oxide synthase 1 2
18805011 10.1016/j.bmc.2008.08.049 Unchecked 2
21665485 10.1016/j.bmc.2011.05.034 Unchecked 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
19144449 10.1016/j.ejmech.2008.12.007 Nitric oxide synthase 3 2
19679481 10.1016/j.bmc.2009.07.067 Nitric oxide synthase, inducible 2
17417631 10.1038/nchembio873 NON-PROTEIN TARGET 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
10498210 10.1016/s0960-894x(99)00432-1 Nitric oxide synthase 1 2
11354365 10.1016/s0960-894x(01)00156-1 Nitric oxide synthase 1 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
10447959 10.1021/jm990111c Unchecked 2
19144449 10.1016/j.ejmech.2008.12.007 Nitric oxide synthase 1 2
- 10.1016/0960-894X(95)00273-V Nitric oxide synthase, inducible 2
14998342 10.1021/jm030519g Nitric oxide synthase 3 1
14998342 10.1021/jm030519g Nitric oxide synthase, inducible 1
1995902 10.1021/jm00106a046 Salmonella typhimurium 1
- 10.1016/0960-894X(95)00273-V Nitric oxide synthase 3 1

Data from ChEMBL 36 via Core Engine