Compound Detail

CHEMBL2431007

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CN(O)C(=O)CSC(c1ccc(F)c(F)c1)P(=O)(O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2431007
Phase	Preclinical
Structure Type	MOL
InChI Key	OLMCJFHPDFCFTI-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 8.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.07	7.96	8.5	2
1-deoxy-D-xylulose 5-phosphate reductoisomerase CHEMBL5630	IC50	7.38	7.38	42.0	1
Plasmodium falciparum CHEMBL364	IC50	7.06	7.01	88.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	8.5	nM	8.07	Inhibition of Escherichia coli IspC by photometric assay	24032981
Unchecked	IC50	=	14.0	nM	7.85	Inhibition of Plasmodium falciparum IspC expressed in recombinant Escherichia co...	24032981
1-deoxy-D-xylulose 5-phosphate reductoisomerase	IC50	=	42.0	nM	7.38	Inhibition of Mycobacterium tuberculosis IspC by photometric assay	24032981
Plasmodium falciparum	IC50	=	88.0	nM	7.06	Antimicrobial activity against chloroquine-resistant blood stage forms of Plasmo...	24032981
Plasmodium falciparum	IC50	=	111.0	nM	6.96	Antimicrobial activity against chloroquine-sensitive blood stage forms of Plasmo...	24032981

PubMed	DOI	Target Context	# Activities
24032981	10.1021/jm4012559	Plasmodium falciparum	2
24032981	10.1021/jm4012559	Unchecked	2
24032981	10.1021/jm4012559	1-deoxy-D-xylulose 5-phosphate reductoisomerase	1

Data from ChEMBL 36 via Core Engine