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Compound Detail

CHEMBL3752598

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O=C(c1ccco1)c1c(C(F)(F)F)nc2cc(Cl)c(N3CCOCC3)cc2[n+]1[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3752598
Phase Preclinical
Structure Type MOL
InChI Key AWKYSFBXGORFHE-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

427.8
MW (Da)
3.20
ALogP
6
HBA
0
HBD
82.5
PSA (Ų)
0.36
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13ClF3N3O4
MW 427.77
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.52

Activity Summary

IC50 2 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 4.92 4.92 12100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 12100.0 nM 4.92 Trypanocidal activity against Trypanosoma cruzi Tulahuen 2 epimastigotes after 5... 26750255

Literature References

PubMed DOI Target Context # Activities
26750255 10.1016/j.bmcl.2015.12.070 Salmonella typhimurium 2
26750255 10.1016/j.bmcl.2015.12.070 Trypanosoma cruzi 2
27025343 10.1016/j.bmcl.2016.03.066 Mycobacterium tuberculosis 2
26750255 10.1016/j.bmcl.2015.12.070 Vero 1
26750255 10.1016/j.bmcl.2015.12.070 Unchecked 1

Data from ChEMBL 36 via Core Engine