Compound Detail

CHEMBL2323930

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CC(=O)N(O)CCC(c1cccnc1)P(=O)(O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2323930
Phase	Preclinical
Structure Type	MOL
InChI Key	WKCQIDHYRKCIEN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

274.2

MW (Da)

0.93

ALogP

HBA

HBD

111.0

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.72

EC50 2 meas. best 6.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	8.72	7.37	1.9	3
Plasmodium falciparum CHEMBL364	EC50	6.51	6.435	310.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	1.9	nM	8.72	Inhibition of Plasmodium falciparum recombinant DXR using DXP as substrate prein...	23795240
Unchecked	Ki	=	42.0	nM	7.38	Inhibition of Escherichia coli recombinant DXR using DXP as substrate preincubat...	23795240
Plasmodium falciparum	EC50	=	310.0	nM	6.51	Antimalarial activity against Plasmodium falciparum Dd2 after 3 days by SYBR gre...	23795240
Plasmodium falciparum	EC50	=	440.0	nM	6.36	Antimalarial activity against Plasmodium falciparum 3D7 after 3 days by SYBR gre...	23795240
Unchecked	Ki	=	970.0	nM	6.01	Inhibition of recombinant Toxoplasma gondii DXR catalytic domain (68 to 513) exp...	23428849

PubMed	DOI	Target Context	# Activities
23795240	10.1021/ml300419r	Unchecked	4
23795240	10.1021/ml300419r	Plasmodium falciparum	2
23795240	10.1021/ml300419r	WI-38	1
23428849	10.1016/j.bmcl.2013.01.097	Unchecked	1

Data from ChEMBL 36 via Core Engine