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Compound Detail

CHEMBL423172

MEGAZOL
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Cn1c([N+](=O)[O-])cnc1-c1nnc(N)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL423172
Name MEGAZOL
Phase Preclinical
Structure Type MOL
InChI Key VDZZTXBMKRQEPO-UHFFFAOYSA-N
3
Targets
19
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

226.2
MW (Da)
0.43
ALogP
8
HBA
1
HBD
112.8
PSA (Ų)
0.59
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 C6H6N6O2S
MW 226.22
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -1.86

Activity Summary

IC50 18 meas. best 7.4
EC50 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 EC50 7.4 7.4 40.0 1
Trypanosoma brucei
CHEMBL612849
 IC50 7.4 7.07 40.0 3
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 7.0 7.0 100.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.89 5.49 1300.0 14

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei IC50 = 40.0 nM 7.4 Inhibitory concentration against wild-type (427) with NAC Trypanosoma brucei 16107157
Trypanosoma brucei EC50 = 40.0 nM 7.4 Effective concentration in vitro against the bloodstream trypomastigote form of ... 12540242
Trypanosoma brucei rhodesiense IC50 = 100.0 nM 7.0 Antiparasitic activity against Trypanosoma brucei rhodesiense STIB900 bloodstrea... 21353728
Trypanosoma brucei IC50 = 120.0 nM 6.92 Inhibitory concentration against wild-type (427) Trypanosoma brucei 16107157
Trypanosoma brucei IC50 = 130.0 nM 6.89 Inhibitory concentration against wild-type (427) Trypanosoma brucei 16107157
Trypanosoma cruzi IC50 = 1300.0 nM 5.89 Antitrypanosomal activity against Trypanosoma cruzi amastigotes infected in mous... 20231395
Trypanosoma cruzi IC50 = 1300.0 nM 5.89 Antitrypanosomal activity against Trypanosoma cruzi amastigotes infected in mous... 20231395
Trypanosoma cruzi IC50 = 1600.0 nM 5.8 Antitrypanosomal activity against Trypanosoma cruzi amastigotes infected in mous... 20231395
Trypanosoma cruzi IC50 = 1700.0 nM 5.77 Antitrypanosomal activity against Trypanosoma cruzi amastigotes infected in mous... 20231395
Trypanosoma cruzi IC50 = 2000.0 nM 5.7 Antitrypanosomal activity against Trypanosoma cruzi amastigotes infected in mous... 20231395
Trypanosoma cruzi IC50 = 2700.0 nM 5.57 Antitrypanosomal activity against Trypanosoma cruzi amastigotes infected in mous... 20231395
Trypanosoma cruzi IC50 = 2910.0 nM 5.54 Antitrypanosomal activity against Trypanosoma cruzi Brener 36030001
Trypanosoma cruzi IC50 = 3000.0 nM 5.52 Antitrypanosomal activity against Trypanosoma cruzi amastigotes infected in mous... 20231395
Trypanosoma cruzi IC50 = 3750.0 nM 5.43 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen 36030001
Trypanosoma cruzi IC50 = 4240.0 nM 5.37 Antitrypanosomal activity against Trypanosoma cruzi LQ 36030001
Trypanosoma cruzi IC50 = 5000.0 nM 5.3 Antitrypanosomal activity against Trypanosoma cruzi amastigotes infected in mous... 20231395
Trypanosoma cruzi IC50 = 8300.0 nM 5.08 Antitrypanosomal activity against Trypanosoma cruzi amastigotes infected in mous... 20231395
Trypanosoma cruzi IC50 = 9900.0 nM 5.0 Trypanocidal activity against Trypanosoma cruzi Y trypomastigotes assessed as pa... 17904851
Trypanosoma cruzi IC50 = 9900.0 nM 5.0 Antitrypanosomal activity against Trypanosoma cruzi trypomastigotes after 24 hrs... 19606868

Literature References

PubMed DOI Target Context # Activities
20231395 10.1128/aac.01241-09 Trypanosoma cruzi 18
12540242 10.1021/jm021030a Trypanosoma cruzi 10
12540242 10.1021/jm021030a Trypanosoma brucei 5
12540242 10.1021/jm021030a Leishmania infantum 4
20231395 10.1128/aac.01241-09 Mus musculus 4
12540242 10.1021/jm021030a Mus musculus 3
12540242 10.1021/jm021030a Leishmania donovani 3
16107157 10.1021/jm050177+ Trypanosoma brucei 3
31260891 10.1016/j.ejmech.2019.06.068 Helicobacter pylori 3
36030001 10.1016/j.bmcl.2022.128930 Trypanosoma cruzi 3
20231395 10.1128/aac.01241-09 ADMET 2
20231395 10.1128/aac.01241-09 Unchecked 2
15546709 10.1016/j.bmcl.2004.10.007 Trypanosoma cruzi 1
17904851 10.1016/j.bmc.2007.09.027 Trypanosoma cruzi 1
19606868 10.1021/jm9004835 Trypanosoma cruzi 1
21353728 10.1016/j.ejmech.2011.01.071 Trypanosoma brucei rhodesiense 1
21353728 10.1016/j.ejmech.2011.01.071 L6 1
21353728 10.1016/j.ejmech.2011.01.071 No relevant target 1

Data from ChEMBL 36 via Core Engine