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Compound Detail

CHEMBL4166362

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Fc1ccc2c(c1)[I+]c1ccccc1-2.O=S(=O)([O-])C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4166362
Phase Preclinical
Structure Type MOL
InChI Key MMDUDFSBOKQCLD-UHFFFAOYSA-M
Parent Compound CHEMBL4300174
Active Moiety CHEMBL4300174
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

297.1
MW (Da)
-0.07
ALogP
0
HBA
0
HBD
0.0
PSA (Ų)
0.51
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 C13H7F4IO3S
MW 446.16
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -0.70

Activity Summary

IC50 1 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.22 7.22 60.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 60.0 nM 7.22 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