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

CHEMBL2409542

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
C/C(=N\Nc1nc(-c2ccccc2)cs1)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2409542
Phase Preclinical
Structure Type MOL
InChI Key YNPDCRSCSRUBQT-XDHOZWIPSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

294.4
MW (Da)
4.04
ALogP
5
HBA
1
HBD
50.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14N4S
MW 294.38
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.99

Activity Summary

IC50 9 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 5.96 5.8575 1100.0 4
Cruzipain
CHEMBL3563
 IC50 5.89 5.89 1300.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.42 5.42 3840.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.78 4.78 16600.0 1
Unchecked
CHEMBL612545
 IC50 4.62 4.62 24100.0 1
HepG2
CHEMBL395
 IC50 4.04 4.04 91200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 1100.0 nM 5.96 Antitrypanosomal activity against trypomastigote forms of Trypanosoma cruzi Y in... 25147146
Trypanosoma cruzi IC50 = 1120.0 nM 5.95 Antitrypanosomal activity against intracellular amastigotes stage of recombinant... 26964673
Trypanosoma cruzi IC50 = 1122.02 nM 5.95 Antitrypanosomal activity against intracellular amastigotes stage of recombinant... 26964673
Cruzipain IC50 = 1300.0 nM 5.89 Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Argaminomethylco... 25147146
Trypanosoma cruzi IC50 = 2700.0 nM 5.57 Trypanocidal activity against epimastigote forms of Trypanosoma cruzi Y assessed... 25147146
Amine oxidase [flavin-containing] B IC50 = 3840.0 nM 5.42 Inhibition of recombinant human MAO-B assessed as oxidation of kynuramine to 4-h... 23807114
Amine oxidase [flavin-containing] A IC50 = 16600.0 nM 4.78 Inhibition of recombinant human MAO-A assessed as oxidation of kynuramine to 4-h... 23807114
Unchecked IC50 = 24100.0 nM 4.62 Inhibition of baker's yeast alpha-glucosidase preincubated for 10 mins followed ... 28672278
HepG2 IC50 = 91200.0 nM 4.04 Cytotoxicity against human HepG2 cells after 48 hrs by 25147146

Literature References

PubMed DOI Target Context # Activities
25147146 10.1016/j.ejmech.2014.08.012 Trypanosoma cruzi 2
25147146 10.1016/j.ejmech.2014.08.012 Cruzipain 2
26964673 10.1016/j.bmc.2016.02.027 Trypanosoma cruzi 2
23807114 10.1016/j.ejmech.2013.05.032 Amine oxidase [flavin-containing] B 1
23807114 10.1016/j.ejmech.2013.05.032 Amine oxidase [flavin-containing] A 1
25147146 10.1016/j.ejmech.2014.08.012 HepG2 1
26964673 10.1016/j.bmc.2016.02.027 HepG2 1
26964673 10.1016/j.bmc.2016.02.027 ADMET 1
28672278 10.1016/j.ejmech.2017.06.041 Unchecked 1

Data from ChEMBL 36 via Core Engine