Compound Detail

CHEMBL3103256

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CC(=O)N(O)C/C=C/P(=O)([O-])O.[Na+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3103256
Phase	Preclinical
Structure Type	MOL
InChI Key	FIIFZXQMNAISNE-VEELZWTKSA-M
Parent Compound	CHEMBL606521
Active Moiety	CHEMBL606521

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

195.1

MW (Da)

-0.08

ALogP

HBA

HBD

98.1

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	6.7	6.7	202.0	1
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic CHEMBL4295619	IC50	6.69	6.69	206.0	1
1-deoxy-D-xylulose 5-phosphate reductoisomerase CHEMBL5630	IC50	5.97	5.97	1070.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	202.0	nM	6.7	Growth inhibition of Plasmodium falciparum 3D7 asynchronous cultures by PicoGree...	30192536
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic	IC50	=	206.0	nM	6.69	Inhibition of Plasmodium falciparum DXR assessed as reduction in NADPH oxidation...	30192536
1-deoxy-D-xylulose 5-phosphate reductoisomerase	IC50	=	1070.0	nM	5.97	Inhibition of Mycobacterium tuberculosis Dxr	24360562

PubMed	DOI	Target Context	# Activities
24360562	10.1016/j.bmcl.2013.11.067	Mycobacterium tuberculosis	2
30192536	10.1021/acs.jmedchem.8b01026	1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic	2
24360562	10.1016/j.bmcl.2013.11.067	1-deoxy-D-xylulose 5-phosphate reductoisomerase	1
30192536	10.1021/acs.jmedchem.8b01026	Plasmodium falciparum	1

Data from ChEMBL 36 via Core Engine