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Compound Detail

CHEMBL3431345

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O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1ccc([N+](=O)[O-])s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3431345
Phase Preclinical
Structure Type MOL
InChI Key ABDBNZVMPUBXCE-UHFFFAOYSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
4.17
ALogP
6
HBA
1
HBD
85.1
PSA (Ų)
0.57
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 C14H8FN3O3S2
MW 349.37
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -2.79

Activity Summary

IC50 12 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 6.8 6.375 158.5 4
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.6 6.25 251.2 2
Leishmania donovani
CHEMBL367
 IC50 6.2 5.8 631.0 4
HepG2
CHEMBL395
 IC50 4.9 4.9 12589.2 1
Sterol 14-alpha demethylase
CHEMBL1075110
 IC50 4.3 4.3 50118.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 158.49 nM 6.8 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Amastigotes/Cell. H9c2 cells were se... -
Trypanosoma cruzi IC50 = 199.53 nM 6.7 GSK_TCAKS: pIC50 Trypanosoma cruzi viability assay using beta-GAL activity. This... -
Trypanosoma brucei brucei IC50 = 251.19 nM 6.6 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using fluorescence intensity... -
Trypanosoma cruzi IC50 = 251.19 nM 6.6 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Infected Cells. H9c2 cells were seed... -
Leishmania donovani IC50 = 630.96 nM 6.2 GSK_TCAKS: pIC50 Leishmania donovani viability assay using fluorescence intensit... -
Leishmania donovani IC50 = 1000.0 nM 6.0 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Amastigotes/Macrophages. Assay pla... -
Leishmania donovani IC50 = 1258.93 nM 5.9 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Infected Macrophages. Assay plates... -
Trypanosoma brucei brucei IC50 = 1258.93 nM 5.9 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using luminiscence. Assay pl... -
Trypanosoma cruzi IC50 = 3981.07 nM 5.4 GSK_TCAKS: pIC50 H2C9 Imaging: H9c2 Host Cardiomyocytes. H9c2 cells were seeded ... -
Leishmania donovani IC50 = 7943.28 nM 5.1 GSK_TCAKS: pIC50 Leishmania donovani Imaging: THP-1 Host Macrophages. Assay plat... -
HepG2 IC50 = 12589.25 nM 4.9 GSK_TCAKS: pIC50 HepG2 human cell line viability assay using luminiscence. Activ... -
Sterol 14-alpha demethylase IC50 = 50118.72 nM 4.3 GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi. -

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