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Compound Detail

CHEMBL4165957

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N#Cc1ccc2c(c1)-c1ccccc1[I+]2.O=S(=O)([O-])C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4165957
Phase Preclinical
Structure Type MOL
InChI Key CBTFCFVREUDPQH-UHFFFAOYSA-M
Parent Compound CHEMBL4302703
Active Moiety CHEMBL4302703
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

304.1
MW (Da)
-0.33
ALogP
1
HBA
0
HBD
23.8
PSA (Ų)
0.52
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 C14H7F3INO3S
MW 453.18
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -0.86

Activity Summary

IC50 3 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.4 7.225 40.0 2
Plasmodium knowlesi
CHEMBL613011
 IC50 6.96 6.96 110.0 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-sensitive GFP-fused Plasmodium falciparum D10 after 90 h... 29269132
Plasmodium falciparum IC50 = 90.0 nM 7.05 Growth inhibition of drug-resistant GFP-fused Plasmodium falciparum D10 after 90... 29269132
Plasmodium knowlesi IC50 = 110.0 nM 6.96 Growth inhibition of Plasmodium knowlesi YH1 after 50 hrs by ethidium bromide st... 29269132

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
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 knowlesi 1
29269132 10.1016/j.ejmech.2017.10.010 HepG2 1

Data from ChEMBL 36 via Core Engine