Compound Detail

CHEMBL5176444

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O=c1[nH]cnc2c1ncn2C[C@@H](COCP(=O)([O-])[O-])OCC(O)CO.[Na+].[Na+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5176444
Phase	Preclinical
Structure Type	MOL
InChI Key	YGTCVOZBAGOCJI-AHBBCRTASA-L
Parent Compound	CHEMBL5221445
Active Moiety	CHEMBL5221445

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

378.3

MW (Da)

-1.99

ALogP

HBA

HBD

180.0

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Ki 4 meas. best 6.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	6.0	5.34	1000.0	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	1000.0	nM	6.0	Inhibition of His-tagged Trypanosoma brucei HGPRT1 expressed in Escherichia coli...	35175749
Unchecked	Ki	=	2400.0	nM	5.62	Inhibition of Plasmodium falciparum HGXPRT using PRib-PP as substrate by spectro...	35175749
Unchecked	Ki	=	13000.0	nM	4.89	Inhibition of Plasmodium vivax HGPRT using PRib-PP as substrate by spectrophotom...	35175749
Unchecked	Ki	=	14000.0	nM	4.85	Inhibition of His-tagged Trypanosoma brucei HGXPRT expressed in Escherichia coli...	35175749

PubMed	DOI	Target Context	# Activities
35175749	10.1021/acs.jmedchem.1c01881	Unchecked	4
35175749	10.1021/acs.jmedchem.1c01881	NHDF	1
35175749	10.1021/acs.jmedchem.1c01881	Hypoxanthine-guanine phosphoribosyltransferase	1
35175749	10.1021/acs.jmedchem.1c01881	HeLa	1

Data from ChEMBL 36 via Core Engine