Compound Detail

CHEMBL3342259

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COc1ccc(C(CCC(=O)NO)P(=O)(O)O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3342259
Phase	Preclinical
Structure Type	MOL
InChI Key	AEDDLQQMYHWTLI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

289.2

MW (Da)

1.20

ALogP

HBA

HBD

116.1

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.1	7.1	80.0	1
1-deoxy-D-xylulose 5-phosphate reductoisomerase CHEMBL4091	IC50	6.85	6.85	140.0	1
Plasmodium falciparum CHEMBL364	IC50	5.77	5.605	1700.0	2
1-deoxy-D-xylulose 5-phosphate reductoisomerase CHEMBL5630	IC50	4.82	4.82	15000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	80.0	nM	7.1	Inhibition of Plasmodium falciparum IspC using 1-deoxy-D-xylulose 5-phosphate as...	25254502
1-deoxy-D-xylulose 5-phosphate reductoisomerase	IC50	=	140.0	nM	6.85	Inhibition of Escherichia coli M15 recombinant IspC using 1-deoxy-D-xylulose 5-p...	25254502
Plasmodium falciparum	IC50	=	1700.0	nM	5.77	Antimicrobial activity against chloroquine-sensitive Plasmodium falciparum 3D7 a...	25254502
Plasmodium falciparum	IC50	=	3600.0	nM	5.44	Antimicrobial activity against chloroquine-resistant Plasmodium falciparum Dd2 a...	25254502
1-deoxy-D-xylulose 5-phosphate reductoisomerase	IC50	=	15000.0	nM	4.82	Inhibition of Mycobacterium tuberculosis IspC using 1-deoxy-D-xylulose 5-phospha...	25254502

PubMed	DOI	Target Context	# Activities
25254502	10.1021/jm500850y	1-deoxy-D-xylulose 5-phosphate reductoisomerase	2
25254502	10.1021/jm500850y	Plasmodium falciparum	2
25254502	10.1021/jm500850y	Unchecked	1

Data from ChEMBL 36 via Core Engine