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Compound Detail

CHEMBL1731664

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CCOc1ccc(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])cc1OCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1731664
Phase Preclinical
Structure Type MOL
InChI Key IVXSKBCTDLWJOU-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

464.5
MW (Da)
3.07
ALogP
8
HBA
1
HBD
114.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28N4O6S
MW 464.54
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.86

Activity Summary

IC50 9 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
 IC50 6.1 5.35 794.3 4
Trypanosoma cruzi
CHEMBL368
 IC50 5.5 5.3 3162.3 2
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.2 4.85 6309.6 2
Sterol 14-alpha demethylase
CHEMBL1075110
 IC50 4.5 4.5 31622.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania donovani IC50 = 794.33 nM 6.1 GSK_TCAKS: pIC50 Leishmania donovani viability assay using fluorescence intensit... -
Trypanosoma cruzi IC50 = 3162.28 nM 5.5 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Amastigotes/Cell. H9c2 cells were se... -
Leishmania donovani IC50 = 5011.87 nM 5.3 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Amastigotes/Macrophages. Assay pla... -
Trypanosoma brucei brucei IC50 = 6309.57 nM 5.2 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using fluorescence intensity... -
Leishmania donovani IC50 = 7943.28 nM 5.1 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Infected Macrophages. Assay plates... -
Trypanosoma cruzi IC50 = 7943.28 nM 5.1 GSK_TCAKS: pIC50 Trypanosoma cruzi viability assay using beta-GAL activity. This... -
Leishmania donovani IC50 = 12589.25 nM 4.9 GSK_TCAKS: pIC50 Leishmania donovani Imaging: THP-1 Host Macrophages. Assay plat... -
Trypanosoma brucei brucei IC50 = 31622.78 nM 4.5 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using luminiscence. Assay pl... -
Sterol 14-alpha demethylase IC50 = 31622.78 nM 4.5 GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi. -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3430912 Trypanosoma cruzi 4
- 10.6019/CHEMBL3430912 Leishmania donovani 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