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Compound Detail

CHEMBL4783283

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CC1(COc2ccc(OC(F)(F)F)cc2)CCn2cc([N+](=O)[O-])nc2S1(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4783283
Phase Preclinical
Structure Type MOL
InChI Key IUABASIHWGLBIW-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

421.4
MW (Da)
2.71
ALogP
8
HBA
0
HBD
113.6
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14F3N3O6S
MW 421.35
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.71

Activity Summary

IC50 2 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 6.16 6.025 700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 700.0 nM 6.16 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen strain C2C4 amastig... 33007723
Trypanosoma cruzi IC50 = 1300.0 nM 5.89 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen strain C2C4 amastig... 33007723

Literature References

PubMed DOI Target Context # Activities
33007723 10.1016/j.ejmech.2020.112849 Trypanosoma cruzi 5
33007723 10.1016/j.ejmech.2020.112849 Unchecked 4
33007723 10.1016/j.ejmech.2020.112849 ADMET 2
33007723 10.1016/j.ejmech.2020.112849 L6 1
33007723 10.1016/j.ejmech.2020.112849 No relevant target 1

Data from ChEMBL 36 via Core Engine