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Compound Detail

CHEMBL4760509

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

Basic Information

ChEMBL ID CHEMBL4760509
Phase Preclinical
Structure Type MOL
InChI Key QDCULWFFMDWEDJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

389.4
MW (Da)
4.02
ALogP
7
HBA
0
HBD
79.4
PSA (Ų)
0.57
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 C15H14F3N3O4S
MW 389.36
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.81

Activity Summary

IC50 1 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 1100.0 nM 5.96 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 2
33007723 10.1016/j.ejmech.2020.112849 L6 1
33007723 10.1016/j.ejmech.2020.112849 Unchecked 1

Data from ChEMBL 36 via Core Engine