Compound Detail

CHEMBL2431013

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O=C(CSC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2431013
Phase	Preclinical
Structure Type	MOL
InChI Key	MMODIMKCMBCKCF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

346.1

MW (Da)

2.41

ALogP

HBA

HBD

106.9

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.36

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.36	7.03	44.0	2
Plasmodium falciparum CHEMBL364	IC50	6.27	6.165	540.0	2
1-deoxy-D-xylulose 5-phosphate reductoisomerase CHEMBL5630	IC50	6.14	6.14	720.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	44.0	nM	7.36	Inhibition of Escherichia coli IspC by photometric assay	24032981
Unchecked	IC50	=	200.0	nM	6.7	Inhibition of Plasmodium falciparum IspC expressed in recombinant Escherichia co...	24032981
Plasmodium falciparum	IC50	=	540.0	nM	6.27	Antimicrobial activity against chloroquine-sensitive blood stage forms of Plasmo...	24032981
1-deoxy-D-xylulose 5-phosphate reductoisomerase	IC50	=	720.0	nM	6.14	Inhibition of Mycobacterium tuberculosis IspC by photometric assay	24032981
Plasmodium falciparum	IC50	=	870.0	nM	6.06	Antimicrobial activity against chloroquine-resistant 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