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Compound Detail

CHEMBL3431381

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NC(=O)c1ccsc1NC(=O)c1ccc([N+](=O)[O-])s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3431381
Phase Preclinical
Structure Type MOL
InChI Key STTCSAUYKTXBKI-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

297.3
MW (Da)
2.07
ALogP
6
HBA
2
HBD
115.3
PSA (Ų)
0.66
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 C10H7N3O4S2
MW 297.32
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -2.68

Activity Summary

IC50 9 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 7.1 7.0 79.4 3
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.7 6.25 199.5 2
Leishmania donovani
CHEMBL367
 IC50 6.5 5.775 316.2 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 79.43 nM 7.1 GSK_TCAKS: pIC50 Trypanosoma cruzi viability assay using beta-GAL activity. This... -
Trypanosoma cruzi IC50 = 100.0 nM 7.0 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Amastigotes/Cell. H9c2 cells were se... -
Trypanosoma cruzi IC50 = 125.89 nM 6.9 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Infected Cells. H9c2 cells were seed... -
Trypanosoma brucei brucei IC50 = 199.53 nM 6.7 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using fluorescence intensity... -
Leishmania donovani IC50 = 316.23 nM 6.5 GSK_TCAKS: pIC50 Leishmania donovani viability assay using fluorescence intensit... -
Leishmania donovani IC50 = 1258.93 nM 5.9 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Amastigotes/Macrophages. Assay pla... -
Leishmania donovani IC50 = 1584.89 nM 5.8 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Infected Macrophages. Assay plates... -
Trypanosoma brucei brucei IC50 = 1584.89 nM 5.8 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using luminiscence. Assay pl... -
Leishmania donovani IC50 = 12589.25 nM 4.9 GSK_TCAKS: pIC50 Leishmania donovani Imaging: THP-1 Host Macrophages. Assay plat... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3430912 Leishmania donovani 4
- 10.6019/CHEMBL3430912 Trypanosoma cruzi 4
- 10.6019/CHEMBL3430912 Trypanosoma brucei brucei 2
- 10.6019/CHEMBL3430912 HepG2 1
- 10.6019/CHEMBL3430912 Sterol 14-alpha demethylase 1

Data from ChEMBL 36 via Core Engine