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Compound Detail

CHEMBL3137387

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O=S(=O)(Cc1ccccc1)Nc1cnccc1N1CCN(c2ccc(C(F)(F)F)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3137387
Phase Preclinical
Structure Type MOL
InChI Key YDJSJUZIPGAPDK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

476.5
MW (Da)
4.37
ALogP
5
HBA
1
HBD
65.5
PSA (Ų)
0.57
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 C23H23F3N4O2S
MW 476.52
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.69

Activity Summary

IC50 1 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 7.75 7.75 18.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 18.0 nM 7.75 DNDI: Chagas in vitro -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3137386 Trypanosoma cruzi 2
- 10.6019/CHEMBL3137386 L6 1
- 10.6019/CHEMBL3137386 Trypanosoma brucei rhodesiense 1

Data from ChEMBL 36 via Core Engine