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Compound Detail

CHEMBL1208870

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N#Cc1c(-c2cccs2)[n+]([O-])c2ccc(C(F)(F)F)cc2[n+]1[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1208870
Phase Preclinical
Structure Type MOL
InChI Key XQDQZTLSVXKQAM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

337.3
MW (Da)
2.73
ALogP
4
HBA
0
HBD
77.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H6F3N3O2S
MW 337.28
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.28

Activity Summary

IC50 1 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 5.11 5.11 7800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 7800.0 nM 5.11 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen 2 epimastigotes 20634064

Literature References

PubMed DOI Target Context # Activities
20634064 10.1016/j.bmcl.2010.06.101 Trypanosoma cruzi 2
20634064 10.1016/j.bmcl.2010.06.101 No relevant target 1

Data from ChEMBL 36 via Core Engine