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Compound Detail

CHEMBL193804

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N/C(S)=N/N=C/c1ccc([N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL193804
Phase Preclinical
Structure Type MOL
InChI Key HSDCBIHJEGDMDO-BJMVGYQFSA-N
5
Targets
12
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

224.2
MW (Da)
1.17
ALogP
4
HBA
2
HBD
93.9
PSA (Ų)
0.27
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H8N4O2S
MW 224.25
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -1.64

Activity Summary

IC50 10 meas. best 7.3
EC50 1 meas. best 5.84
Ki 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosinase
CHEMBL3318
 IC50 7.3 6.53 50.0 2
Urease
CHEMBL4161
 Ki 6.3 6.3 497.0 1
Urease
CHEMBL4161
 IC50 6.26 6.26 547.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.84 5.84 1430.0 1
Trypanosoma cruzi
CHEMBL368
 EC50 5.84 5.84 1430.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.84 5.42 1430.0 3
Acetylcholinesterase
CHEMBL4078
 IC50 4.81 4.81 15610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosinase IC50 = 50.0 nM 7.3 Inhibition of mushroom tyrosinase using L-tyrosine as substrate assessed as mono... 34365131
Urease Ki = 497.0 nM 6.3 Inhibition of jack bean urease assessed as ammonia production after 30 mins by i... 21981981
Urease IC50 = 547.0 nM 6.26 Inhibition of jack bean urease assessed as ammonia production after 30 mins by i... 21981981
Trypanosoma cruzi EC50 = 1430.0 nM 5.84 Anti-parasitic activity against trypomastigote stage of Trypanosoma cruzi Y infe... 30453246
Amine oxidase [flavin-containing] B IC50 = 1430.0 nM 5.84 Inhibition of MAOB (unknown origin) using benzylamine as substrate preincubated ... 30568755
Trypanosoma cruzi IC50 = 1430.0 nM 5.84 Antitrypanosomal activity against Trypanosoma cruzi Y intracellular trypomastigo... 30033393
Tyrosinase IC50 = 1740.0 nM 5.76 Inhibition of mushroom tyrosinase using L-dopa as substrate assessed as diphenol... 34365131
Trypanosoma cruzi IC50 = 3230.0 nM 5.49 Anti-parasitic activity against amastigote stage of Trypanosoma cruzi Y infected... 30453246
Trypanosoma cruzi IC50 = 11840.0 nM 4.93 Antitrypanosomal activity against Trypanosoma cruzi Y intracellular amastigote t... 30033393
Acetylcholinesterase IC50 = 15610.0 nM 4.81 Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su... 30568755

Literature References

PubMed DOI Target Context # Activities
29407968 10.1016/j.ejmech.2018.01.043 Trypanosoma brucei 4
15863319 10.1016/j.bmcl.2005.03.048 Toxoplasma gondii 2
30453246 10.1016/j.ejmech.2018.11.013 Trypanosoma cruzi 2
30453246 10.1016/j.ejmech.2018.11.013 Unchecked 2
30568755 10.1039/C8MD00399H Amine oxidase [flavin-containing] B 2
30568755 10.1039/C8MD00399H Amine oxidase [flavin-containing] A 2
30033393 10.1016/j.ejmech.2018.06.040 ADMET 2
34365131 10.1016/j.ejmech.2021.113744 Tyrosinase 2
30033393 10.1016/j.ejmech.2018.06.040 Trypanosoma cruzi 2
21981981 10.1016/j.ejmech.2011.09.009 Urease 2
15863319 10.1016/j.bmcl.2005.03.048 Vero 2
29407968 10.1016/j.ejmech.2018.01.043 Cytochrome P450 2C9 1
29407968 10.1016/j.ejmech.2018.01.043 Cytochrome P450 1A2 1
29407968 10.1016/j.ejmech.2018.01.043 Cytochrome P450 2D6 1
29407968 10.1016/j.ejmech.2018.01.043 Cytochrome P450 3A4 1
29407968 10.1016/j.ejmech.2018.01.043 Aurora kinase B 1
29407968 10.1016/j.ejmech.2018.01.043 A549 1
29407968 10.1016/j.ejmech.2018.01.043 WI-38 1
29407968 10.1016/j.ejmech.2018.01.043 Leishmania infantum 1
29407968 10.1016/j.ejmech.2018.01.043 U2OS 1

Data from ChEMBL 36 via Core Engine