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Compound Detail

CHEMBL3431354

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COc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])s3)n2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3431354
Phase Preclinical
Structure Type MOL
InChI Key NTMSFUJLUDOAND-UHFFFAOYSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
4.05
ALogP
8
HBA
1
HBD
103.6
PSA (Ų)
0.50
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 C16H13N3O5S2
MW 391.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -2.09

Activity Summary

IC50 11 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 7.1 6.575 79.4 4
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.9 6.55 125.9 2
Leishmania donovani
CHEMBL367
 IC50 6.0 5.575 1000.0 4
HepG2
CHEMBL395
 IC50 5.0 5.0 10000.0 1

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 Imaging: Amastigotes/Cell. H9c2 cells were se... -
Trypanosoma cruzi IC50 = 100.0 nM 7.0 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: Infected Cells. H9c2 cells were seed... -
Trypanosoma brucei brucei IC50 = 125.89 nM 6.9 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using fluorescence intensity... -
Trypanosoma brucei brucei IC50 = 630.96 nM 6.2 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using luminiscence. Assay pl... -
Leishmania donovani IC50 = 1000.0 nM 6.0 GSK_TCAKS: pIC50 Leishmania donovani viability assay using fluorescence intensit... -
Leishmania donovani IC50 = 1258.93 nM 5.9 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Infected Macrophages. Assay plates... -
Leishmania donovani IC50 = 1258.93 nM 5.9 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Amastigotes/Macrophages. Assay pla... -
Trypanosoma cruzi IC50 = 6309.57 nM 5.2 GSK_TCAKS: pIC50 H2C9 Imaging: H9c2 Host Cardiomyocytes. H9c2 cells were seeded ... -
HepG2 IC50 = 10000.0 nM 5.0 GSK_TCAKS: pIC50 HepG2 human cell line viability assay using luminiscence. Activ... -
Leishmania donovani IC50 = 31622.78 nM 4.5 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