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

CHEMBL3397250

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
COc1ccc2nc(S(C)(=O)=O)c(NC3CCCCC3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3397250
Phase Preclinical
Structure Type MOL
InChI Key JZIMWXZRQKRKKI-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
2.79
ALogP
6
HBA
1
HBD
81.2
PSA (Ų)
0.93
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 C16H21N3O3S
MW 335.43
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.03

Activity Summary

IC50 8 meas. best 4.83
EC50 1 meas. best 4.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania amazonensis
CHEMBL612877
 IC50 4.83 4.83 14700.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.8 4.6025 15850.0 4
H9c2
CHEMBL614576
 IC50 4.7 4.7 19950.0 1
Trypanosoma cruzi
CHEMBL368
 EC50 4.63 4.63 23600.0 1
Trypanosoma brucei
CHEMBL612849
 IC50 4.6 4.6 25120.0 1
THP-1
CHEMBL614245
 IC50 4.5 4.5 31620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania amazonensis IC50 = 14700.0 nM 4.83 Antileishmanial activity against promastigote stage of Leishmania amazonensis WH... 25461316
Trypanosoma cruzi IC50 = 15850.0 nM 4.8 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigote forms in... 30100019
H9c2 IC50 = 19950.0 nM 4.7 Cytotoxicity against rat H9c2 cells infected with Trypanosoma cruzi Tulahuen ama... 30100019
Trypanosoma cruzi IC50 = 19950.0 nM 4.7 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigote forms in... 30100019
Trypanosoma cruzi EC50 = 23600.0 nM 4.63 Antitrypanosomal activity against trypomastigote stage of Trypanosoma cruzi Y in... 25461316
Trypanosoma brucei IC50 = 25120.0 nM 4.6 Antitrypanosomal activity against Trypanosoma brucei Lister 427 bloodstream form... 30100019
Trypanosoma cruzi IC50 = 29100.0 nM 4.54 Antitrypanosomal activity against epimastigote stage of Trypanosoma cruzi Y afte... 25461316
THP-1 IC50 = 31620.0 nM 4.5 Cytotoxicity against human THP1 cells infected with Leishmania donovani MHOM/SD/... 30100019
Trypanosoma cruzi IC50 = 42450.0 nM 4.37 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen trypomastigote form... 30100019

Literature References

PubMed DOI Target Context # Activities
25461316 10.1016/j.ejmech.2014.11.018 ADMET 5
30100019 10.1016/j.bmc.2018.06.033 Leishmania donovani 3
30100019 10.1016/j.bmc.2018.06.033 Trypanosoma cruzi 3
25461316 10.1016/j.ejmech.2014.11.018 Trypanosoma cruzi 2
25461316 10.1016/j.ejmech.2014.11.018 Leishmania amazonensis 1
30100019 10.1016/j.bmc.2018.06.033 HepG2 1
30100019 10.1016/j.bmc.2018.06.033 THP-1 1
30100019 10.1016/j.bmc.2018.06.033 H9c2 1
30100019 10.1016/j.bmc.2018.06.033 Trypanosoma brucei 1

Data from ChEMBL 36 via Core Engine