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Compound Detail

CHEMBL4167328

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O=S(=O)([O-])C(F)(F)F.c1ccc2c(c1)[I+]c1ccccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4167328
Phase Preclinical
Structure Type MOL
InChI Key HATWJVPOUUOKSM-UHFFFAOYSA-M
Parent Compound CHEMBL365739
Active Moiety CHEMBL365739
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

279.1
MW (Da)
-0.20
ALogP
0
HBA
0
HBD
0.0
PSA (Ų)
0.50
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 C13H8F3IO3S
MW 428.17
Aromatic Rings 2
Heavy Atoms 13
NP-Likeness -0.10

Activity Summary

IC50 3 meas. best 7.4
EC50 1 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.4 7.145 40.0 2
Plasmodium knowlesi
CHEMBL613011
 IC50 6.13 6.13 740.0 1
G-protein coupled receptor 3
CHEMBL4523856
 EC50 5.41 5.41 3860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 40.0 nM 7.4 Growth inhibition of CQ-resistant GFP-fused Plasmodium falciparum CS2 after 90 h... 29269132
Plasmodium falciparum IC50 = 130.0 nM 6.89 Growth inhibition of CQ-sensitive GFP-fused Plasmodium falciparum D10 after 90 h... 29269132
Plasmodium knowlesi IC50 = 740.0 nM 6.13 Growth inhibition of Plasmodium knowlesi YH1 after 90 hrs by ethidium bromide st... 29269132
G-protein coupled receptor 3 EC50 = 3860.0 nM 5.41 Agonist activity at human GPR3 expressed in HEK293 cells assessed as increase in... 37541631

Literature References

PubMed DOI Target Context # Activities
29269132 10.1016/j.ejmech.2017.10.010 Unchecked 28
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 Plasmodium falciparum 2
37541631 10.1016/j.bmcl.2023.129427 G-protein coupled receptor 3 2
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 HepG2 1
29269132 10.1016/j.ejmech.2017.10.010 Plasmodium knowlesi 1

Data from ChEMBL 36 via Core Engine