Compound Detail

CHEMBL4590343

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CN(O)C(=O)CSC(c1cc(F)cc(F)c1)P(=O)(O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4590343
Phase	Preclinical
Structure Type	MOL
InChI Key	IEOBWBKWPIZSFL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

327.2

MW (Da)

1.72

ALogP

HBA

HBD

98.1

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic CHEMBL4295619	IC50	7.89	7.89	13.0	1
1-deoxy-D-xylulose 5-phosphate reductoisomerase CHEMBL3421521	IC50	7.75	7.75	18.0	1
1-deoxy-D-xylulose 5-phosphate reductoisomerase CHEMBL5630	IC50	6.96	6.96	110.0	1
Plasmodium falciparum CHEMBL364	IC50	6.89	6.855	130.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic	IC50	=	13.0	nM	7.89	Inhibition of recombinant Plasmodium falciparum IspC expressed in Escherichia co...	31382119
1-deoxy-D-xylulose 5-phosphate reductoisomerase	IC50	=	18.0	nM	7.75	Inhibition of recombinant Escherichia coli IspC expressed in Escherichia coli M1...	31382119
1-deoxy-D-xylulose 5-phosphate reductoisomerase	IC50	=	110.0	nM	6.96	Inhibition of recombinant Mycobacterium tuberculosis IspC expressed in Escherich...	31382119
Plasmodium falciparum	IC50	=	130.0	nM	6.89	Antimalarial activity against asexual blood stages of Plasmodium falciparum Dd2 ...	31382119
Plasmodium falciparum	IC50	=	150.0	nM	6.82	Antimalarial activity against asexual blood stages of Plasmodium falciparum 3D7 ...	31382119

PubMed	DOI	Target Context	# Activities
31382119	10.1016/j.ejmech.2019.07.058	1-deoxy-D-xylulose 5-phosphate reductoisomerase	2
31382119	10.1016/j.ejmech.2019.07.058	Plasmodium falciparum	2
31382119	10.1016/j.ejmech.2019.07.058	Acinetobacter baumannii	2
31382119	10.1016/j.ejmech.2019.07.058	Escherichia coli	2
31382119	10.1016/j.ejmech.2019.07.058	Klebsiella pneumoniae	2
31382119	10.1016/j.ejmech.2019.07.058	1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic	1
31382119	10.1016/j.ejmech.2019.07.058	HeLa	1
31382119	10.1016/j.ejmech.2019.07.058	Unchecked	1
31382119	10.1016/j.ejmech.2019.07.058	Pseudomonas aeruginosa	1
31382119	10.1016/j.ejmech.2019.07.058	Mycobacterium tuberculosis	1

Data from ChEMBL 36 via Core Engine