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Compound Detail

CHEMBL4161048

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O=S(=O)([O-])C(F)(F)F.c1ccc2c(c1)[I+]c1c-2ccc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4161048
Phase Preclinical
Structure Type MOL
InChI Key PPRRJLZJKXRRJE-UHFFFAOYSA-M
Parent Compound CHEMBL4301305
Active Moiety CHEMBL4301305
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

329.2
MW (Da)
0.95
ALogP
0
HBA
0
HBD
0.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H10F3IO3S
MW 478.23
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -0.12

Activity Summary

IC50 1 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 120.0 nM 6.92 Growth inhibition of CQ-sensitive GFP-fused Plasmodium falciparum D10 after 90 h... 29269132

Literature References

PubMed DOI Target Context # Activities
29269132 10.1016/j.ejmech.2017.10.010 Unchecked 26
29269132 10.1016/j.ejmech.2017.10.010 Pseudomonas aeruginosa 6
29269132 10.1016/j.ejmech.2017.10.010 Acinetobacter baumannii 6
29269132 10.1016/j.ejmech.2017.10.010 Klebsiella pneumoniae 5
29269132 10.1016/j.ejmech.2017.10.010 Escherichia coli 3
29269132 10.1016/j.ejmech.2017.10.010 Staphylococcus aureus 3
29269132 10.1016/j.ejmech.2017.10.010 Enterococcus faecium 1
29269132 10.1016/j.ejmech.2017.10.010 Mycobacterium tuberculosis 1
29269132 10.1016/j.ejmech.2017.10.010 Plasmodium falciparum 1
29269132 10.1016/j.ejmech.2017.10.010 HepG2 1

Data from ChEMBL 36 via Core Engine