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Compound Detail

CHEMBL4211049

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O=[N+]([O-])c1cn2c(n1)[S+]([O-])CC(Oc1ccc(C(F)(F)F)cn1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4211049
Phase Preclinical
Structure Type MOL
InChI Key HXZVNSUGOPEYMQ-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

362.3
MW (Da)
1.77
ALogP
7
HBA
0
HBD
106.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H9F3N4O4S
MW 362.29
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.34

Activity Summary

IC50 9 meas. best 6.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.29 5.645 510.0 2
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.92 5.345 1200.0 2
Trypanosoma cruzi
CHEMBL368
 IC50 5.39 5.155 4100.0 2
Leishmania infantum
CHEMBL612848
 IC50 4.89 4.64 13000.0 2
MRC5
CHEMBL614181
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei rhodesiense IC50 = 510.0 nM 6.29 Antitrypanosomal activity against Trypanosoma brucei rhodesiense 29191556
Trypanosoma brucei brucei IC50 = 1200.0 nM 5.92 Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... 29191556
Trypanosoma cruzi IC50 = 4100.0 nM 5.39 Antitrypanosomal activity against Trypanosoma cruzi 29191556
Trypanosoma brucei rhodesiense IC50 = 9900.0 nM 5.0 Antitrypanosomal activity against Trypanosoma brucei rhodesiense 29191556
Trypanosoma cruzi IC50 = 12000.0 nM 4.92 Antitrypanosomal activity against Trypanosoma cruzi 29191556
Leishmania infantum IC50 = 13000.0 nM 4.89 Antiparasitic activity against Leishmania infantum 29191556
Trypanosoma brucei brucei IC50 = 17000.0 nM 4.77 Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... 29191556
MRC5 IC50 = 30000.0 nM 4.52 Cytotoxicity against human MRC5 cells 29191556
Leishmania infantum IC50 = 41000.0 nM 4.39 Antiparasitic activity against Leishmania infantum 29191556

Literature References

PubMed DOI Target Context # Activities
29191556 10.1016/j.bmcl.2017.10.067 Trypanosoma brucei brucei 2
29191556 10.1016/j.bmcl.2017.10.067 Trypanosoma brucei rhodesiense 2
29191556 10.1016/j.bmcl.2017.10.067 Trypanosoma cruzi 2
29191556 10.1016/j.bmcl.2017.10.067 Leishmania infantum 2
29191556 10.1016/j.bmcl.2017.10.067 MRC5 2

Data from ChEMBL 36 via Core Engine