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

CHEMBL3397248

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
CCCCNc1nc2cc(OC)ccc2nc1S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3397248
Phase Preclinical
Structure Type MOL
InChI Key OGPACYRRWUZIRW-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
2.25
ALogP
6
HBA
1
HBD
81.2
PSA (Ų)
0.82
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H19N3O3S
MW 309.39
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.11

Activity Summary

IC50 7 meas. best 4.6
EC50 1 meas. best 4.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 4.6 4.41 25120.0 4
Trypanosoma brucei
CHEMBL612849
 IC50 4.6 4.6 25120.0 1
H9c2
CHEMBL614576
 IC50 4.5 4.5 31620.0 1
Leishmania amazonensis
CHEMBL612877
 IC50 4.49 4.49 32200.0 1
Trypanosoma cruzi
CHEMBL368
 EC50 4.38 4.38 41200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 25120.0 nM 4.6 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigote forms in... 30100019
Trypanosoma brucei IC50 = 25120.0 nM 4.6 Antitrypanosomal activity against Trypanosoma brucei Lister 427 bloodstream form... 30100019
H9c2 IC50 = 31620.0 nM 4.5 Cytotoxicity against rat H9c2 cells infected with Trypanosoma cruzi Tulahuen ama... 30100019
Leishmania amazonensis IC50 = 32200.0 nM 4.49 Antileishmanial activity against promastigote stage of Leishmania amazonensis WH... 25461316
Trypanosoma cruzi IC50 = 39810.0 nM 4.4 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigote forms in... 30100019
Trypanosoma cruzi EC50 = 41200.0 nM 4.38 Antitrypanosomal activity against trypomastigote stage of Trypanosoma cruzi Y in... 25461316
Trypanosoma cruzi IC50 = 41830.0 nM 4.38 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen trypomastigote form... 30100019
Trypanosoma cruzi IC50 = 55300.0 nM 4.26 Antitrypanosomal activity against epimastigote stage of Trypanosoma cruzi Y afte... 25461316

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