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Compound Detail

CHEMBL106127

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C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL106127
Phase Preclinical
Structure Type MOL
InChI Key FXXODVQDKRTWKN-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

478.9
MW (Da)
7.92
ALogP
2
HBA
0
HBD
3.2
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24Cl3N2S+
MW 478.90
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.95

Activity Summary

IC50 1 meas. best 6.11
Ki 1 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanothione reductase
CHEMBL5131
 Ki 6.92 6.92 120.0 1
Trypanothione reductase
CHEMBL5131
 IC50 6.11 6.11 780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanothione reductase Ki = 120.0 nM 6.92 Inhibitory activity against Trypanosoma cruzi trypanothione reductase 10956223
Trypanothione reductase IC50 = 780.0 nM 6.11 Inhibitory activity against Trypanosoma cruzi trypanothione reductase 10956223

Literature References

PubMed DOI Target Context # Activities
10956223 10.1021/jm000156+ Trypanothione reductase 2
10956223 10.1021/jm000156+ Trypanosoma brucei 2

Data from ChEMBL 36 via Core Engine