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Compound Detail

CHEMBL3431033

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O=S(=O)(c1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1)N1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3431033
Phase Preclinical
Structure Type MOL
InChI Key ADNYXMUCYMCKQX-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

461.5
MW (Da)
2.78
ALogP
9
HBA
0
HBD
104.0
PSA (Ų)
0.51
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 C20H19N3O6S2
MW 461.52
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -2.13

Activity Summary

IC50 10 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 7.4 6.4125 39.8 4
Leishmania donovani
CHEMBL367
 IC50 6.6 6.3333 251.2 3
Sterol 14-alpha demethylase
CHEMBL1075110
 IC50 4.9 4.9 12589.2 1
NIH3T3
CHEMBL614822
 IC50 4.8 4.8 15848.9 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.5 4.5 31622.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 39.81 nM 7.4 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 Imaging: Infected Cells. H9c2 cells were seed... -
Trypanosoma cruzi IC50 = 223.87 nM 6.65 GSK_TCAKS: pIC50 Trypanosoma cruzi viability assay using beta-GAL activity. This... -
Leishmania donovani IC50 = 251.19 nM 6.6 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Amastigotes/Macrophages. Assay pla... -
Leishmania donovani IC50 = 501.19 nM 6.3 GSK_TCAKS: pIC50 Leishmania donovani viability assay using fluorescence intensit... -
Leishmania donovani IC50 = 794.33 nM 6.1 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Infected Macrophages. Assay plates... -
Sterol 14-alpha demethylase IC50 = 12589.25 nM 4.9 GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi. -
NIH3T3 IC50 = 15848.93 nM 4.8 GSK_TCAKS: pIC50 NIH 3T3 cell line viability assay using luminiscence. Tissue cu... -
Trypanosoma cruzi IC50 = 25118.86 nM 4.6 GSK_TCAKS: pIC50 H2C9 Imaging: H9c2 Host Cardiomyocytes. H9c2 cells were seeded ... -
Trypanosoma brucei brucei IC50 = 31622.78 nM 4.5 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using fluorescence intensity... -

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 NIH3T3 1
- 10.6019/CHEMBL3430912 Sterol 14-alpha demethylase 1

Data from ChEMBL 36 via Core Engine