Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1276230

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
NC(=S)N/N=C/C=C/c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1276230
Phase Preclinical
Structure Type MOL
InChI Key SHUQFXIRXYXNOZ-HCFISPQYSA-N
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

205.3
MW (Da)
1.52
ALogP
2
HBA
2
HBD
50.4
PSA (Ų)
0.45
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H11N3S
MW 205.29
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -1.23

Activity Summary

IC50 3 meas. best 6.34
EC50 2 meas. best 5.8
Ki 2 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Urease
CHEMBL4161
 Ki 6.39 6.39 407.0 1
Urease
CHEMBL4161
 IC50 6.34 6.34 457.0 1
Trypanosoma cruzi
CHEMBL368
 EC50 5.8 5.8 1590.0 1
Tyrosinase
CHEMBL3318
 Ki 5.35 5.35 4450.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.14 5.135 7300.0 2
Trypanosoma brucei
CHEMBL612849
 EC50 4.77 4.77 16880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Urease Ki = 407.0 nM 6.39 Inhibition of jack bean urease assessed as ammonia production after 30 mins by i... 21981981
Urease IC50 = 457.0 nM 6.34 Inhibition of jack bean urease assessed as ammonia production after 30 mins by i... 21981981
Trypanosoma cruzi EC50 = 1590.0 nM 5.8 Antitrypanosomal activity against Trypanosoma cruzi amastigote form infected in ... 29407968
Tyrosinase Ki = 4450.0 nM 5.35 Reversible mixed-type inhibition of mushroom tyrosinase by Lineweaver-Burk plot ... 31015905
Trypanosoma cruzi IC50 = 7300.0 nM 5.14 Antitrypanosomal activity against epimastigotes of Trypanosoma cruzi Y assessed ... 20961766
Trypanosoma cruzi IC50 = 7400.0 nM 5.13 Antitrypanosomal activity against trypomastigotes of Trypanosoma cruzi Y assesse... 20961766
Trypanosoma brucei EC50 = 16880.0 nM 4.77 Antitrypanosomal activity against Trypanosoma brucei Lister 427 bloodstream form... 29407968

Literature References

PubMed DOI Target Context # Activities
29407968 10.1016/j.ejmech.2018.01.043 Trypanosoma brucei 5
20961766 10.1016/j.bmc.2010.09.056 Cruzipain 4
20961766 10.1016/j.bmc.2010.09.056 Trypanosoma cruzi 3
26087027 10.1016/j.ejmech.2015.04.061 Aedes aegypti 3
31015905 10.1039/C9MD00005D Tyrosinase 2
29407968 10.1016/j.ejmech.2018.01.043 U2OS 2
29407968 10.1016/j.ejmech.2018.01.043 Trypanosoma cruzi 2
21981981 10.1016/j.ejmech.2011.09.009 Urease 2
26087027 10.1016/j.ejmech.2015.04.061 ADMET 1
29407968 10.1016/j.ejmech.2018.01.043 Leishmania infantum 1
29407968 10.1016/j.ejmech.2018.01.043 Unchecked 1
29407968 10.1016/j.ejmech.2018.01.043 Voltage-gated inwardly rectifying potassium channel KCNH2 1
29407968 10.1016/j.ejmech.2018.01.043 Cytochrome P450 1A2 1
29407968 10.1016/j.ejmech.2018.01.043 Cytochrome P450 2C9 1
29407968 10.1016/j.ejmech.2018.01.043 Cytochrome P450 2C19 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

Data from ChEMBL 36 via Core Engine