Compound Detail

CHEMBL2325755

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Nc1nc2c(ncn2C(COCP(=O)(O)O)COCP(=O)(O)O)c(=O)[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2325755
Phase	Preclinical
Structure Type	MOL
InChI Key	HGFVDMDQWOKBNA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

413.2

MW (Da)

-1.45

ALogP

HBA

HBD

223.1

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 5.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	5.7	5.1925	2000.0	4
Hypoxanthine-guanine phosphoribosyltransferase CHEMBL2360	Ki	4.43	4.43	37000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	2000.0	nM	5.7	Inhibition of Plasmodium falciparum HGXPRT	23448281
Unchecked	Ki	=	3000.0	nM	5.52	Inhibition of Escherichia coli XGPRT expressed in Escherichia coli SPhi606 using...	23927482
Unchecked	Ki	=	16000.0	nM	4.8	Inhibition of Escherichia coli recombinant XGPRT mutant expressed in Escherichia...	23927482
Unchecked	Ki	=	18000.0	nM	4.75	Inhibition of Plasmodium vivax N-terminal hexahistidine-tagged HGPRT	23448281
Hypoxanthine-guanine phosphoribosyltransferase	Ki	=	37000.0	nM	4.43	Inhibition of human N-terminal hexahistidine-tagged HGPRT	23448281

PubMed	DOI	Target Context	# Activities
23448281	10.1021/jm301893b	Unchecked	2
23927482	10.1021/jm400779n	Unchecked	2
23448281	10.1021/jm301893b	Hypoxanthine-guanine phosphoribosyltransferase	1

Data from ChEMBL 36 via Core Engine