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Compound Detail

CHEMBL5402441

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O=C1CCCN1c1ccc(Sc2ccccc2CO)c(OC(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5402441
Phase Preclinical
Structure Type MOL
InChI Key BLWYQHXPQQFXMF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

383.4
MW (Da)
4.36
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16F3NO3S
MW 383.39
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.05

Activity Summary

IC50 1 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 5.6 5.6 2511.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 2511.89 nM 5.6 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen trypomastigotes ass... 36626662

Literature References

PubMed DOI Target Context # Activities
36626662 10.1021/acs.jmedchem.2c01725 H9c2 1
36626662 10.1021/acs.jmedchem.2c01725 Trypanosoma cruzi 1

Data from ChEMBL 36 via Core Engine