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Compound Detail

CHEMBL4575467

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O=c1c(O)c(-c2csc3ccccc23)oc2ccc(Cl)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4575467
Phase Preclinical
Structure Type MOL
InChI Key GKNOPBONWOVGHC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

328.8
MW (Da)
5.03
ALogP
4
HBA
1
HBD
50.4
PSA (Ų)
0.53
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H9ClO3S
MW 328.78
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -0.46

Activity Summary

EC50 2 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 EC50 5.68 5.68 2100.0 1
Leishmania infantum
CHEMBL612848
 EC50 5.57 5.57 2700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei EC50 = 2100.0 nM 5.68 Antitrypanosomal activity against Trypanosoma brucei bloodstream form assessed a... 31542713
Leishmania infantum EC50 = 2700.0 nM 5.57 Antileishmanial activity against luciferase expressing intracellular amastigote ... 31542713

Literature References

PubMed DOI Target Context # Activities
31542713 10.1016/j.ejmech.2019.111676 786-0 1
31542713 10.1016/j.ejmech.2019.111676 A549 1
31542713 10.1016/j.ejmech.2019.111676 Voltage-gated inwardly rectifying potassium channel KCNH2 1
31542713 10.1016/j.ejmech.2019.111676 Cytochrome P450 1A2 1
31542713 10.1016/j.ejmech.2019.111676 Cytochrome P450 2C9 1
31542713 10.1016/j.ejmech.2019.111676 Cytochrome P450 2C19 1
31542713 10.1016/j.ejmech.2019.111676 Cytochrome P450 2D6 1
31542713 10.1016/j.ejmech.2019.111676 Cytochrome P450 3A4 1
31542713 10.1016/j.ejmech.2019.111676 Leishmania infantum 1
31542713 10.1016/j.ejmech.2019.111676 Trypanosoma brucei 1
31542713 10.1016/j.ejmech.2019.111676 THP-1 1
31542713 10.1016/j.ejmech.2019.111676 Unchecked 1

Data from ChEMBL 36 via Core Engine