Compound Detail

CHEMBL4168818

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COc1ccc2c(c1)-c1ccccc1[I+]2.O=S(=O)([O-])C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4168818
Phase	Preclinical
Structure Type	MOL
InChI Key	BMYDYUOMKZYAMN-UHFFFAOYSA-M
Parent Compound	CHEMBL4300313
Active Moiety	CHEMBL4300313

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

309.1

MW (Da)

-0.20

ALogP

HBA

HBD

9.2

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 1 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	7.0	7.0	100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	100.0	nM	7.0	Growth inhibition of CQ-sensitive GFP-fused Plasmodium falciparum D10 after 90 h...	29269132

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