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

CHEMBL5400848

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
CC1(C)S/C(=N/N=C/c2ccccn2)N(c2ccccc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5400848
Phase Preclinical
Structure Type MOL
InChI Key KQSJQJNXYXDHPK-YEFHWUCQSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
3.33
ALogP
5
HBA
0
HBD
57.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16N4OS
MW 324.41
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.16

Activity Summary

IC50 4 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 6.19 6.12 640.0 2
Leishmania amazonensis
CHEMBL612877
 IC50 5.02 4.7 9580.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 640.0 nM 6.19 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigotes infecte... 37062170
Trypanosoma cruzi IC50 = 900.0 nM 6.05 Antitrypanosomal activity against Trypanosoma cruzi Y trypomastigotes infected i... 37062170
Leishmania amazonensis IC50 = 9580.0 nM 5.02 Antileishmanial activity against Leishmania amazonensis WHOM/00 LTB 0016 amastig... 37062170
Leishmania amazonensis IC50 = 42200.0 nM 4.38 Antileishmanial activity against Leishmania amazonensis WHOM/00 LTB 0016 promast... 37062170

Literature References

PubMed DOI Target Context # Activities
37062170 10.1016/j.ejmech.2023.115310 Trypanosoma cruzi 13
37062170 10.1016/j.ejmech.2023.115310 ADMET 4
37062170 10.1016/j.ejmech.2023.115310 Splenocyte 4
37062170 10.1016/j.ejmech.2023.115310 Leishmania amazonensis 2
37062170 10.1016/j.ejmech.2023.115310 RAW264.7 1
37062170 10.1016/j.ejmech.2023.115310 Unchecked 1

Data from ChEMBL 36 via Core Engine